CID 6409780

26725-50-8

Structural Information

Molecular Formula
C6H5N3O3S
SMILES
C1=CC2=NNN=C2C(=C1)S(=O)(=O)O
InChI
InChI=1S/C6H5N3O3S/c10-13(11,12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)(H,10,11,12)
InChIKey
WVKWKEWFTVEVCF-UHFFFAOYSA-N
Compound name
2H-benzotriazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

991
Patents

199.00516 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.01244 138.0
[M+Na]+ 221.99438 150.3
[M-H]- 197.99788 137.5
[M+NH4]+ 217.03898 155.6
[M+K]+ 237.96832 146.2
[M+H-H2O]+ 182.00242 132.4
[M+HCOO]- 244.00336 153.1
[M+CH3COO]- 258.01901 172.6
[M+Na-2H]- 219.97983 145.1
[M]+ 199.00461 140.8
[M]- 199.00571 140.8
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