CID 24839649

Trans-2-carbaniloyl-1,3-isoindolinedicarboxylic acid

Structural Information

Molecular Formula
C19H18N2O5
SMILES
COC(=O)[C@@H]1C2=CC=CC=C2[C@H](N1C(=O)NC3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C19H18N2O5/c1-25-17(22)15-13-10-6-7-11-14(13)16(18(23)26-2)21(15)19(24)20-12-8-4-3-5-9-12/h3-11,15-16H,1-2H3,(H,20,24)/t15-,16-/m0/s1
InChIKey
HTNLLNZUGDDACB-HOTGVXAUSA-N
Compound name
dimethyl (1S,3S)-2-(phenylcarbamoyl)-1,3-dihydroisoindole-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.12158 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12886 181.3
[M+Na]+ 377.11080 187.1
[M-H]- 353.11430 187.7
[M+NH4]+ 372.15540 194.9
[M+K]+ 393.08474 184.8
[M+H-H2O]+ 337.11884 172.9
[M+HCOO]- 399.11978 201.3
[M+CH3COO]- 413.13543 214.2
[M+Na-2H]- 375.09625 181.6
[M]+ 354.12103 184.0
[M]- 354.12213 184.0
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.