CID 831390

4-nitro-2-((p-tolylamino)methyl)isoindoline-1,3-dione

Structural Information

Molecular Formula
C16H13N3O4
SMILES
CC1=CC=C(C=C1)NCN2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O4/c1-10-5-7-11(8-6-10)17-9-18-15(20)12-3-2-4-13(19(22)23)14(12)16(18)21/h2-8,17H,9H2,1H3
InChIKey
SSHOPOZEWKCBKM-UHFFFAOYSA-N
Compound name
2-[(4-methylanilino)methyl]-4-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0906 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.097876 168.3
[M+Na]+ 334.079818 176.0
[M-H]- 310.083324 175.4
[M+NH4]+ 329.124423 183.2
[M+K]+ 350.053758 167.6
[M+H-H2O]+ 294.087860 164.7
[M+HCOO]- 356.088801 192.3
[M+CH3COO]- 370.104451 203.0
[M+Na-2H]- 332.065266 173.9
[M]+ 311.09005142 167.9
[M]- 311.09114858 167.9
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.