CID 737531

324055-42-7

Structural Information

Molecular Formula
C14H9ClN4OS
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)SC(=O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C14H9ClN4OS/c15-11-6-4-5-10(9-11)13(20)21-14-16-17-18-19(14)12-7-2-1-3-8-12/h1-9H
InChIKey
WCWUAXGRCVXQTM-UHFFFAOYSA-N
Compound name
S-(1-phenyltetrazol-5-yl) 3-chlorobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

316.01855 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.02583 167.5
[M+Na]+ 339.00777 178.7
[M-H]- 315.01127 172.9
[M+NH4]+ 334.05237 179.6
[M+K]+ 354.98171 171.9
[M+H-H2O]+ 299.01581 157.9
[M+HCOO]- 361.01675 178.6
[M+CH3COO]- 375.03240 178.6
[M+Na-2H]- 336.99322 169.0
[M]+ 316.01800 171.7
[M]- 316.01910 171.7
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

No patent data available for this compound.