CID 3086609

123590-00-1

Structural Information

Molecular Formula
C22H30N8O
SMILES
CCCN(CCC)C1=CC(=C(C=C1)N=N[C@@H]2N[C@H]([C@H](N2CC=C)C#N)C#N)NC(=O)C
InChI
InChI=1S/C22H30N8O/c1-5-10-29(11-6-2)17-8-9-18(19(13-17)25-16(4)31)27-28-22-26-20(14-23)21(15-24)30(22)12-7-3/h7-9,13,20-22,26H,3,5-6,10-12H2,1-2,4H3,(H,25,31)/t20-,21+,22-/m0/s1
InChIKey
WLRXVGSQBMQXKU-BDTNDASRSA-N
Compound name
N-[2-[[(2R,4R,5S)-4,5-dicyano-1-prop-2-enylimidazolidin-2-yl]diazenyl]-5-(dipropylamino)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

422.25427 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.26155 198.9
[M+Na]+ 445.24349 203.6
[M-H]- 421.24699 201.3
[M+NH4]+ 440.28809 203.9
[M+K]+ 461.21743 200.1
[M+H-H2O]+ 405.25153 179.2
[M+HCOO]- 467.25247 209.5
[M+CH3COO]- 481.26812 255.0
[M+Na-2H]- 443.22894 194.5
[M]+ 422.25372 190.3
[M]- 422.25482 190.3
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.