CID 20649095

(5-methyl-4h-1,2,4-triazol-3-yl)methanethiol

Structural Information

Molecular Formula
C4H7N3S
SMILES
CC1=NC(=NN1)CS
InChI
InChI=1S/C4H7N3S/c1-3-5-4(2-8)7-6-3/h8H,2H2,1H3,(H,5,6,7)
InChIKey
SOPYFHVVBAMOPJ-UHFFFAOYSA-N
Compound name
(5-methyl-1H-1,2,4-triazol-3-yl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

129.03607 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.043346 123.0
[M+Na]+ 152.025288 133.8
[M-H]- 128.028794 122.2
[M+NH4]+ 147.069893 143.3
[M+K]+ 167.999228 131.5
[M+H-H2O]+ 112.033330 116.6
[M+HCOO]- 174.034271 139.4
[M+CH3COO]- 188.049921 167.1
[M+Na-2H]- 150.010736 126.2
[M]+ 129.03552142 124.1
[M]- 129.03661858 124.1
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

patents stripe