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

75
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.