CID 129975

123457-83-0

Structural Information

Molecular Formula
C11H6N2O3
SMILES
C1=CC(=CC=C1N=C=O)N2C(=O)C=CC2=O
InChI
InChI=1S/C11H6N2O3/c14-7-12-8-1-3-9(4-2-8)13-10(15)5-6-11(13)16/h1-6H
InChIKey
OJQSISYVGFJJBY-UHFFFAOYSA-N
Compound name
1-(4-isocyanatophenyl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3299
Patents

214.03784 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.045116 141.2
[M+Na]+ 237.027058 151.4
[M-H]- 213.030564 148.9
[M+NH4]+ 232.071663 160.7
[M+K]+ 253.000998 148.5
[M+H-H2O]+ 197.035100 133.8
[M+HCOO]- 259.036041 168.6
[M+CH3COO]- 273.051691 188.9
[M+Na-2H]- 235.012506 146.3
[M]+ 214.03729142 142.8
[M]- 214.03838858 142.8
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