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]+ 261.123376 160.4
[M+Na]+ 283.105318 165.7
[M-H]- 259.108824 162.6
[M+NH4]+ 278.149923 177.1
[M+K]+ 299.079258 162.0
[M+H-H2O]+ 243.113360 153.4
[M+HCOO]- 305.114301 175.2
[M+CH3COO]- 319.129951 189.2
[M+Na-2H]- 281.090766 158.6
[M]+ 260.11555142 155.4
[M]- 260.11664858 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.