CID 43134510

4-(3-amino-1,2,4-triazin-5-yl)benzonitrile

Structural Information

Molecular Formula
C10H7N5
SMILES
C1=CC(=CC=C1C#N)C2=CN=NC(=N2)N
InChI
InChI=1S/C10H7N5/c11-5-7-1-3-8(4-2-7)9-6-13-15-10(12)14-9/h1-4,6H,(H2,12,14,15)
InChIKey
YKQRFPYCTSSRAY-UHFFFAOYSA-N
Compound name
4-(3-amino-1,2,4-triazin-5-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

197.07014 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.077416 142.7
[M+Na]+ 220.059358 153.1
[M-H]- 196.062864 143.4
[M+NH4]+ 215.103963 155.2
[M+K]+ 236.033298 148.3
[M+H-H2O]+ 180.067400 126.5
[M+HCOO]- 242.068341 160.5
[M+CH3COO]- 256.083991 153.0
[M+Na-2H]- 218.044806 149.9
[M]+ 197.06959142 135.4
[M]- 197.07068858 135.4
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