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]+ 242.14003 168.1
[M+Na]+ 264.12197 175.8
[M-H]- 240.12547 171.3
[M+NH4]+ 259.16657 175.8
[M+K]+ 280.09591 172.3
[M+H-H2O]+ 224.13001 154.9
[M+HCOO]- 286.13095 173.1
[M+CH3COO]- 300.14660 239.3
[M+Na-2H]- 262.10742 165.7
[M]+ 241.13220 160.3
[M]- 241.13330 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.