CID 135736106

Schembl4616349

Structural Information

Molecular Formula
C6H5N3S
SMILES
C1=CC2=NNN=C2C(=C1)S
InChI
InChI=1S/C6H5N3S/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)
InChIKey
NNRAOBUKHNZQFX-UHFFFAOYSA-N
Compound name
2H-benzotriazole-4-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1788
Patents

151.02042 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.027696 125.1
[M+Na]+ 174.009638 137.9
[M-H]- 150.013144 125.8
[M+NH4]+ 169.054243 145.8
[M+K]+ 189.983578 133.9
[M+H-H2O]+ 134.017680 119.0
[M+HCOO]- 196.018621 142.6
[M+CH3COO]- 210.034271 139.5
[M+Na-2H]- 171.995086 131.8
[M]+ 151.01987142 127.6
[M]- 151.02096858 127.6
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

patents stripe