CID 226882

22305-56-2

Structural Information

Molecular Formula
C8H7N3S
SMILES
CSC1=NN=NC2=CC=CC=C21
InChI
InChI=1S/C8H7N3S/c1-12-8-6-4-2-3-5-7(6)9-11-10-8/h2-5H,1H3
InChIKey
BEZAACQRPPJFMJ-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-1,2,3-benzotriazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

177.03607 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04335 132.7
[M+Na]+ 200.02529 143.7
[M-H]- 176.02879 133.7
[M+NH4]+ 195.06989 150.8
[M+K]+ 215.99923 139.8
[M+H-H2O]+ 160.03333 125.3
[M+HCOO]- 222.03427 148.6
[M+CH3COO]- 236.04992 145.9
[M+Na-2H]- 198.01074 140.8
[M]+ 177.03552 135.2
[M]- 177.03662 135.2
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.