CID 11587850

1,3-bis(citraconimidomethyl)benzene

Structural Information

Molecular Formula
C18H16N2O4
SMILES
CC1=CC(=O)N(C1=O)CC2=CC(=CC=C2)CN3C(=O)C=C(C3=O)C
InChI
InChI=1S/C18H16N2O4/c1-11-6-15(21)19(17(11)23)9-13-4-3-5-14(8-13)10-20-16(22)7-12(2)18(20)24/h3-8H,9-10H2,1-2H3
InChIKey
MIIBUHIQXLFJFP-UHFFFAOYSA-N
Compound name
3-methyl-1-[[3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1351
Patents

324.111 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.118276 172.7
[M+Na]+ 347.100218 183.4
[M-H]- 323.103724 181.6
[M+NH4]+ 342.144823 188.2
[M+K]+ 363.074158 178.7
[M+H-H2O]+ 307.108260 165.0
[M+HCOO]- 369.109201 194.6
[M+CH3COO]- 383.124851 209.5
[M+Na-2H]- 345.085666 169.2
[M]+ 324.11045142 176.1
[M]- 324.11154858 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe