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]+ 312.09788 168.3
[M+Na]+ 334.07982 176.0
[M-H]- 310.08332 175.4
[M+NH4]+ 329.12442 183.2
[M+K]+ 350.05376 167.6
[M+H-H2O]+ 294.08786 164.7
[M+HCOO]- 356.08880 192.3
[M+CH3COO]- 370.10445 203.0
[M+Na-2H]- 332.06527 173.9
[M]+ 311.09005 167.9
[M]- 311.09115 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.