CID 25585030

5-amino-3-(3-aminopropyl)-1-phenyl-1h-pyrazole-4-carbonitrile hydrochloride

Structural Information

Molecular Formula
C13H15N5
SMILES
C1=CC=C(C=C1)N2C(=C(C(=N2)CCCN)C#N)N
InChI
InChI=1S/C13H15N5/c14-8-4-7-12-11(9-15)13(16)18(17-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8,14,16H2
InChIKey
FTLDBWAOXGZCRB-UHFFFAOYSA-N
Compound name
5-amino-3-(3-aminopropyl)-1-phenylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.13275 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.140026 156.5
[M+Na]+ 264.121968 165.8
[M-H]- 240.125474 158.4
[M+NH4]+ 259.166573 170.2
[M+K]+ 280.095908 160.6
[M+H-H2O]+ 224.130010 140.7
[M+HCOO]- 286.130951 175.9
[M+CH3COO]- 300.146601 208.1
[M+Na-2H]- 262.107416 158.7
[M]+ 241.13220142 149.3
[M]- 241.13329858 149.3
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.