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]+ 242.074646 150.3
[M+Na]+ 264.056588 161.9
[M-H]- 240.060094 154.8
[M+NH4]+ 259.101193 167.5
[M+K]+ 280.030528 156.3
[M+H-H2O]+ 224.064630 142.0
[M+HCOO]- 286.065571 168.5
[M+CH3COO]- 300.081221 163.3
[M+Na-2H]- 262.042036 156.2
[M]+ 241.06682142 154.4
[M]- 241.06791858 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

literature stripe

Patent stripe

patents stripe