CID 9556241

Nsc681774

Structural Information

Molecular Formula
C13H17N5
SMILES
CC(C)/C=N/N1C(=C(C(=C1N)C#N)C#N)C(C)C
InChI
InChI=1S/C13H17N5/c1-8(2)7-17-18-12(9(3)4)10(5-14)11(6-15)13(18)16/h7-9H,16H2,1-4H3/b17-7+
InChIKey
QMZKZYMJDVADHC-REZTVBANSA-N
Compound name
2-amino-1-[(E)-2-methylpropylideneamino]-5-propan-2-ylpyrrole-3,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.14839 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.15567 166.6
[M+Na]+ 266.13761 175.0
[M-H]- 242.14111 169.3
[M+NH4]+ 261.18221 178.1
[M+K]+ 282.11155 173.0
[M+H-H2O]+ 226.14565 149.9
[M+HCOO]- 288.14659 178.8
[M+CH3COO]- 302.16224 229.5
[M+Na-2H]- 264.12306 164.0
[M]+ 243.14784 158.7
[M]- 243.14894 158.7
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.