CID 208599

32550-63-3

Structural Information

Molecular Formula
C8H8N4OS
SMILES
C1=CC=C(C=C1)N2C(=S)N(N=N2)CO
InChI
InChI=1S/C8H8N4OS/c13-6-11-8(14)12(10-9-11)7-4-2-1-3-5-7/h1-5,13H,6H2
InChIKey
BTUJSUDWUWIQPV-UHFFFAOYSA-N
Compound name
1-(hydroxymethyl)-4-phenyltetrazole-5-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

51
Patents

208.04189 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.049166 141.9
[M+Na]+ 231.031108 153.7
[M-H]- 207.034614 143.4
[M+NH4]+ 226.075713 157.6
[M+K]+ 247.005048 148.9
[M+H-H2O]+ 191.039150 134.0
[M+HCOO]- 253.040091 157.8
[M+CH3COO]- 267.055741 154.6
[M+Na-2H]- 229.016556 144.9
[M]+ 208.04134142 143.7
[M]- 208.04243858 143.7
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

patents stripe