CID 19860530

4-methyl-3-(thiophen-2-yl)-4h-1,2,4-triazole

Structural Information

Molecular Formula
C7H7N3S
SMILES
CN1C=NN=C1C2=CC=CS2
InChI
InChI=1S/C7H7N3S/c1-10-5-8-9-7(10)6-3-2-4-11-6/h2-5H,1H3
InChIKey
CYUUJHZUSGWPBJ-UHFFFAOYSA-N
Compound name
4-methyl-3-thiophen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

165.03607 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04335 130.0
[M+Na]+ 188.02529 142.8
[M-H]- 164.02879 134.7
[M+NH4]+ 183.06989 151.4
[M+K]+ 203.99923 140.3
[M+H-H2O]+ 148.03333 123.0
[M+HCOO]- 210.03427 151.0
[M+CH3COO]- 224.04992 145.2
[M+Na-2H]- 186.01074 132.8
[M]+ 165.03552 134.2
[M]- 165.03662 134.2
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