CID 165768777

3-{octahydropyrrolo[3,4-c]pyrrole-2-carbonyl}benzoic acid hydrochloride

Structural Information

Molecular Formula
C14H16N2O3
SMILES
C1C2CN(CC2CN1)C(=O)C3=CC(=CC=C3)C(=O)O
InChI
InChI=1S/C14H16N2O3/c17-13(9-2-1-3-10(4-9)14(18)19)16-7-11-5-15-6-12(11)8-16/h1-4,11-12,15H,5-8H2,(H,18,19)
InChIKey
RZICNQAQKPHEGR-UHFFFAOYSA-N
Compound name
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1161 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.12338 160.4
[M+Na]+ 283.10532 165.7
[M-H]- 259.10882 162.6
[M+NH4]+ 278.14992 177.1
[M+K]+ 299.07926 162.0
[M+H-H2O]+ 243.11336 153.4
[M+HCOO]- 305.11430 175.2
[M+CH3COO]- 319.12995 189.2
[M+Na-2H]- 281.09077 158.6
[M]+ 260.11555 155.4
[M]- 260.11665 155.4
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.