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

26
Patents

165.03607 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.043346 130.0
[M+Na]+ 188.025288 142.8
[M-H]- 164.028794 134.7
[M+NH4]+ 183.069893 151.4
[M+K]+ 203.999228 140.3
[M+H-H2O]+ 148.033330 123.0
[M+HCOO]- 210.034271 151.0
[M+CH3COO]- 224.049921 145.2
[M+Na-2H]- 186.010736 132.8
[M]+ 165.03552142 134.2
[M]- 165.03661858 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