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]+ 130.04335 123.0
[M+Na]+ 152.02529 133.8
[M-H]- 128.02879 122.2
[M+NH4]+ 147.06989 143.3
[M+K]+ 167.99923 131.5
[M+H-H2O]+ 112.03333 116.6
[M+HCOO]- 174.03427 139.4
[M+CH3COO]- 188.04992 167.1
[M+Na-2H]- 150.01074 126.2
[M]+ 129.03552 124.1
[M]- 129.03662 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