CID 792044

1-methanesulfonyl-1h-benzotriazole

Structural Information

Molecular Formula
C7H7N3O2S
SMILES
CS(=O)(=O)N1C2=CC=CC=C2N=N1
InChI
InChI=1S/C7H7N3O2S/c1-13(11,12)10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
InChIKey
OMMZSDGGKVRGGP-UHFFFAOYSA-N
Compound name
1-methylsulfonylbenzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

257
Patents

197.0259 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03318 138.7
[M+Na]+ 220.01512 151.8
[M-H]- 196.01862 140.8
[M+NH4]+ 215.05972 158.0
[M+K]+ 235.98906 148.7
[M+H-H2O]+ 180.02316 132.5
[M+HCOO]- 242.02410 156.3
[M+CH3COO]- 256.03975 178.5
[M+Na-2H]- 218.00057 145.8
[M]+ 197.02535 144.1
[M]- 197.02645 144.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe