CID 963036

13980-77-3

Structural Information

Molecular Formula
C8H8N4S
SMILES
CC1=CC=C(C=C1)N2C(=S)N=NN2
InChI
InChI=1S/C8H8N4S/c1-6-2-4-7(5-3-6)12-8(13)9-10-11-12/h2-5H,1H3,(H,9,11,13)
InChIKey
VBCMZLIIYLERKB-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-2H-tetrazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

217
Patents

192.04697 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.05425 138.7
[M+Na]+ 215.03619 150.7
[M-H]- 191.03969 140.1
[M+NH4]+ 210.08079 155.1
[M+K]+ 231.01013 145.4
[M+H-H2O]+ 175.04423 130.9
[M+HCOO]- 237.04517 154.4
[M+CH3COO]- 251.06082 151.5
[M+Na-2H]- 213.02164 141.5
[M]+ 192.04642 139.1
[M]- 192.04752 139.1
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