CID 3033548

73622-87-4

Structural Information

Molecular Formula
C20H24N4O4
SMILES
C1=CN=CC=C1CCCOC(=O)N/C=C/NC(=O)OCCCC2=CC=NC=C2
InChI
InChI=1S/C20H24N4O4/c25-19(27-15-1-3-17-5-9-21-10-6-17)23-13-14-24-20(26)28-16-2-4-18-7-11-22-12-8-18/h5-14H,1-4,15-16H2,(H,23,25)(H,24,26)/b14-13+
InChIKey
MRLHBPCRBGMMHW-BUHFOSPRSA-N
Compound name
3-pyridin-4-ylpropyl N-[(E)-2-(3-pyridin-4-ylpropoxycarbonylamino)ethenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.17975 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.187026 191.4
[M+Na]+ 407.168968 193.6
[M-H]- 383.172474 193.9
[M+NH4]+ 402.213573 198.7
[M+K]+ 423.142908 189.6
[M+H-H2O]+ 367.177010 179.8
[M+HCOO]- 429.177951 212.6
[M+CH3COO]- 443.193601 219.6
[M+Na-2H]- 405.154416 195.5
[M]+ 384.17920142 193.9
[M]- 384.18029858 193.9
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.