CID 69342849

879542-89-9

Structural Information

Molecular Formula
C11H10ClNO3
SMILES
C1CC(=O)N(C1)C2=CC(=CC(=C2)C(=O)O)Cl
InChI
InChI=1S/C11H10ClNO3/c12-8-4-7(11(15)16)5-9(6-8)13-3-1-2-10(13)14/h4-6H,1-3H2,(H,15,16)
InChIKey
BRGDAFUROXKHPQ-UHFFFAOYSA-N
Compound name
3-chloro-5-(2-oxopyrrolidin-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

239.03493 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.04221 149.1
[M+Na]+ 262.02415 158.1
[M-H]- 238.02765 153.5
[M+NH4]+ 257.06875 167.4
[M+K]+ 277.99809 153.6
[M+H-H2O]+ 222.03219 143.2
[M+HCOO]- 284.03313 165.0
[M+CH3COO]- 298.04878 186.2
[M+Na-2H]- 260.00960 150.1
[M]+ 239.03438 149.1
[M]- 239.03548 149.1
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

patents stripe