CID 3005834

1,2,3-benzotriazine-4-thiol

Structural Information

Molecular Formula
C7H5N3S
SMILES
C1=CC=C2C(=C1)C(=S)N=NN2
InChI
InChI=1S/C7H5N3S/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)
InChIKey
SOHTXRQJQMFAPQ-UHFFFAOYSA-N
Compound name
1H-1,2,3-benzotriazine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

56
Patents

163.02042 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.02770 128.3
[M+Na]+ 186.00964 139.7
[M-H]- 162.01314 128.1
[M+NH4]+ 181.05424 146.3
[M+K]+ 201.98358 134.4
[M+H-H2O]+ 146.01768 121.6
[M+HCOO]- 208.01862 143.2
[M+CH3COO]- 222.03427 141.3
[M+Na-2H]- 183.99509 136.4
[M]+ 163.01987 128.0
[M]- 163.02097 128.0
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