1887135-96-7 (C30H37Br2F2N3S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(CCCCCC)CN1N=C2C(=C(C(=C(C2=N1)C3=CC=C(S3)Br)F)F)C4=CC=C(S4)Br

InChI

InChI=1S/C30H37Br2F2N3S2/c1-3-5-7-9-10-12-14-20(13-11-8-6-4-2)19-37-35-29-25(21-15-17-23(31)38-21)27(33)28(34)26(30(29)36-37)22-16-18-24(32)39-22/h15-18,20H,3-14,19H2,1-2H3

InChIKey

OGFVBTYFQPBCTH-UHFFFAOYSA-N

Compound name

4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-(2-hexyldecyl)benzotriazole

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]+	700.083626	211.6
[M+Na]+	722.065568	225.1
[M-H]-	698.069074	220.8
[M+NH4]+	717.110173	223.2
[M+K]+	738.039508	207.9
[M+H-H2O]+	682.073610	219.7
[M+HCOO]-	744.074551	217.8
[M+CH3COO]-	758.090201	221.7
[M+Na-2H]-	720.051016	206.3
[M]+	699.07580142	253.7
[M]-	699.07689858	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.083626

211.6

[M+Na]+

722.065568

225.1

[M-H]-

698.069074

220.8

[M+NH4]+

717.110173

223.2

[M+K]+

738.039508

207.9

[M+H-H2O]+

682.073610

219.7

[M+HCOO]-

744.074551

217.8

[M+CH3COO]-

758.090201

221.7

[M+Na-2H]-

720.051016

206.3

[M]+

699.07580142

253.7

[M]-

699.07689858

253.7

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

1887135-96-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe