PubChemLite - 118526-05-9 (C30H24Br2N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)N3C(=NC4=C(C3=O)C=C(C=C4Br)Br)COC5=CC=C(C=C5)C

InChI

InChI=1S/C30H24Br2N4O2S/c1-18-3-7-21(8-4-18)33-30(39)34-22-9-11-23(12-10-22)36-27(17-38-24-13-5-19(2)6-14-24)35-28-25(29(36)37)15-20(31)16-26(28)32/h3-16H,17H2,1-2H3,(H2,33,34,39)

InChIKey

MONBKBMUNUUENZ-UHFFFAOYSA-N

Compound name

1-[4-[6,8-dibromo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	663.00594	208.5
[M+Na]+	684.98788	216.0
[M-H]-	660.99138	219.7
[M+NH4]+	680.03248	213.9
[M+K]+	700.96182	199.7
[M+H-H2O]+	644.99592	212.3
[M+HCOO]-	706.99686	217.2
[M+CH3COO]-	721.01251	216.6
[M+Na-2H]-	682.97333	211.2
[M]+	661.99811	243.8
[M]-	661.99921	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.00594

208.5

[M+Na]+

684.98788

216.0

[M-H]-

660.99138

219.7

[M+NH4]+

680.03248

213.9

[M+K]+

700.96182

199.7

[M+H-H2O]+

644.99592

212.3

[M+HCOO]-

706.99686

217.2

[M+CH3COO]-

721.01251

216.6

[M+Na-2H]-

682.97333

211.2

[M]+

661.99811

243.8

[M]-

661.99921

243.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

118526-05-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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