CID 17389855

2-methyl-1h-1,3-benzodiazole-5-sulfonyl chloride

Structural Information

Molecular Formula
C8H7ClN2O2S
SMILES
CC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)Cl
InChI
InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(14(9,12)13)4-8(7)11-5/h2-4H,1H3,(H,10,11)
InChIKey
OKYFXCWQGPKWQL-UHFFFAOYSA-N
Compound name
2-methyl-3H-benzimidazole-5-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.99167 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.99895 144.9
[M+Na]+ 252.98089 158.4
[M-H]- 228.98439 147.2
[M+NH4]+ 248.02549 164.6
[M+K]+ 268.95483 152.8
[M+H-H2O]+ 212.98893 140.3
[M+HCOO]- 274.98987 157.3
[M+CH3COO]- 289.00552 181.0
[M+Na-2H]- 250.96634 150.2
[M]+ 229.99112 150.5
[M]- 229.99222 150.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.