CID 853751

1-[(phenylthio)methyl]-1h-benzotriazole

Structural Information

Molecular Formula
C13H11N3S
SMILES
C1=CC=C(C=C1)SCN2C3=CC=CC=C3N=N2
InChI
InChI=1S/C13H11N3S/c1-2-6-11(7-3-1)17-10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2
InChIKey
OEGFHZKARGKVAQ-UHFFFAOYSA-N
Compound name
1-(phenylsulfanylmethyl)benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

241.06737 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.07465 150.3
[M+Na]+ 264.05659 161.9
[M-H]- 240.06009 154.8
[M+NH4]+ 259.10119 167.5
[M+K]+ 280.03053 156.3
[M+H-H2O]+ 224.06463 142.0
[M+HCOO]- 286.06557 168.5
[M+CH3COO]- 300.08122 163.3
[M+Na-2H]- 262.04204 156.2
[M]+ 241.06682 154.4
[M]- 241.06792 154.4
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.