CID 3076321

130707-32-3

Structural Information

Molecular Formula
C12H9ClN4
SMILES
C1=CC(=CC=C1NC2=C(C(=NC=C2)N)C#N)Cl
InChI
InChI=1S/C12H9ClN4/c13-8-1-3-9(4-2-8)17-11-5-6-16-12(15)10(11)7-14/h1-6H,(H3,15,16,17)
InChIKey
XEKCWFOWFZFELV-UHFFFAOYSA-N
Compound name
2-amino-4-(4-chloroanilino)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.05157 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05885 157.8
[M+Na]+ 267.04079 168.8
[M-H]- 243.04429 161.4
[M+NH4]+ 262.08539 172.0
[M+K]+ 283.01473 162.0
[M+H-H2O]+ 227.04883 143.8
[M+HCOO]- 289.04977 174.4
[M+CH3COO]- 303.06542 168.2
[M+Na-2H]- 265.02624 162.7
[M]+ 244.05102 152.0
[M]- 244.05212 152.0
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

No patent data available for this compound.