CID 2380776

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

Structural Information

Molecular Formula
C11H10N4S
SMILES
CN1C=NN=C1SCC2=CC=C(C=C2)C#N
InChI
InChI=1S/C11H10N4S/c1-15-8-13-14-11(15)16-7-10-4-2-9(6-12)3-5-10/h2-5,8H,7H2,1H3
InChIKey
QHKLSHIFWYJFFL-UHFFFAOYSA-N
Compound name
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

230.06262 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06990 150.0
[M+Na]+ 253.05184 162.0
[M-H]- 229.05534 152.3
[M+NH4]+ 248.09644 164.8
[M+K]+ 269.02578 157.4
[M+H-H2O]+ 213.05988 134.7
[M+HCOO]- 275.06082 163.7
[M+CH3COO]- 289.07647 160.9
[M+Na-2H]- 251.03729 151.8
[M]+ 230.06207 147.7
[M]- 230.06317 147.7
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

No patent data available for this compound.