CID 2834581

91135-77-2

Structural Information

Molecular Formula
C11H8N2O4
SMILES
CC1=CC(=C(C=C1)N2C(=O)C=CC2=O)[N+](=O)[O-]
InChI
InChI=1S/C11H8N2O4/c1-7-2-3-8(9(6-7)13(16)17)12-10(14)4-5-11(12)15/h2-6H,1H3
InChIKey
BHSSXQLSMUDQIV-UHFFFAOYSA-N
Compound name
1-(4-methyl-2-nitrophenyl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

232.0484 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.05568 146.9
[M+Na]+ 255.03762 156.0
[M-H]- 231.04112 153.5
[M+NH4]+ 250.08222 164.6
[M+K]+ 271.01156 149.3
[M+H-H2O]+ 215.04566 144.6
[M+HCOO]- 277.04660 172.1
[M+CH3COO]- 291.06225 184.0
[M+Na-2H]- 253.02307 152.0
[M]+ 232.04785 146.3
[M]- 232.04895 146.3
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