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

29
Patents

197.07014 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07742 142.7
[M+Na]+ 220.05936 153.1
[M-H]- 196.06286 143.4
[M+NH4]+ 215.10396 155.2
[M+K]+ 236.03330 148.3
[M+H-H2O]+ 180.06740 126.5
[M+HCOO]- 242.06834 160.5
[M+CH3COO]- 256.08399 153.0
[M+Na-2H]- 218.04481 149.9
[M]+ 197.06959 135.4
[M]- 197.07069 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