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]+ 199.097826 140.8
[M+Na]+ 221.079768 151.7
[M-H]- 197.083274 142.0
[M+NH4]+ 216.124373 155.6
[M+K]+ 237.053708 147.2
[M+H-H2O]+ 181.087810 124.6
[M+HCOO]- 243.088751 158.9
[M+CH3COO]- 257.104401 151.9
[M+Na-2H]- 219.065216 145.7
[M]+ 198.09000142 136.2
[M]- 198.09109858 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