PubChemLite - 441783-41-1 (C25H26N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])N2C3=C(C(C(=C2N)C#N)C4=C(SC(=C4)C)C)C(=O)CC(C3)(C)C

InChI

InChI=1S/C25H26N4O3S/c1-13-6-7-16(29(31)32)9-19(13)28-20-10-25(4,5)11-21(30)23(20)22(18(12-26)24(28)27)17-8-14(2)33-15(17)3/h6-9,22H,10-11,27H2,1-5H3

InChIKey

SCSMOFICDKFUGE-UHFFFAOYSA-N

Compound name

2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

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]+	463.17986	222.0
[M+Na]+	485.16180	231.9
[M-H]-	461.16530	229.2
[M+NH4]+	480.20640	232.1
[M+K]+	501.13574	219.1
[M+H-H2O]+	445.16984	211.7
[M+HCOO]-	507.17078	231.6
[M+CH3COO]-	521.18643	241.6
[M+Na-2H]-	483.14725	218.3
[M]+	462.17203	216.5
[M]-	462.17313	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.17986

222.0

[M+Na]+

485.16180

231.9

[M-H]-

461.16530

229.2

[M+NH4]+

480.20640

232.1

[M+K]+

501.13574

219.1

[M+H-H2O]+

445.16984

211.7

[M+HCOO]-

507.17078

231.6

[M+CH3COO]-

521.18643

241.6

[M+Na-2H]-

483.14725

218.3

[M]+

462.17203

216.5

[M]-

462.17313

216.5

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

441783-41-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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