CID 13117779

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

Structural Information

Molecular Formula
C11H10N4
SMILES
CN1C(=NC(=N1)C2=CC=CC=C2)CC#N
InChI
InChI=1S/C11H10N4/c1-15-10(7-8-12)13-11(14-15)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
AGRHTSRTEOISJU-UHFFFAOYSA-N
Compound name
2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.09055 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09783 140.8
[M+Na]+ 221.07977 151.7
[M-H]- 197.08327 142.0
[M+NH4]+ 216.12437 155.6
[M+K]+ 237.05371 147.2
[M+H-H2O]+ 181.08781 124.6
[M+HCOO]- 243.08875 158.9
[M+CH3COO]- 257.10440 151.9
[M+Na-2H]- 219.06522 145.7
[M]+ 198.09000 136.2
[M]- 198.09110 136.2
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