CID 387724

Nsc681753

Structural Information

Molecular Formula
C13H15N5
SMILES
CCCC1C(C(=C(N1CC=C)N)C#N)(C#N)C#N
InChI
InChI=1S/C13H15N5/c1-3-5-11-13(8-15,9-16)10(7-14)12(17)18(11)6-4-2/h4,11H,2-3,5-6,17H2,1H3
InChIKey
BRUQQCCAAZKMSO-UHFFFAOYSA-N
Compound name
5-amino-1-prop-2-enyl-2-propyl-2H-pyrrole-3,3,4-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.13275 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.140026 168.1
[M+Na]+ 264.121968 175.8
[M-H]- 240.125474 171.3
[M+NH4]+ 259.166573 175.8
[M+K]+ 280.095908 172.3
[M+H-H2O]+ 224.130010 154.9
[M+HCOO]- 286.130951 173.1
[M+CH3COO]- 300.146601 239.3
[M+Na-2H]- 262.107416 165.7
[M]+ 241.13220142 160.3
[M]- 241.13329858 160.3
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.