CID 132040

4-(3-amino-2-oxoazetidinonyl-1)methylbenzoic acid

Structural Information

Molecular Formula
C11H10N2O4
SMILES
CC1=C(C=CC(=C1)N2C(=O)C(C2=O)N)C(=O)O
InChI
InChI=1S/C11H10N2O4/c1-5-4-6(2-3-7(5)11(16)17)13-9(14)8(12)10(13)15/h2-4,8H,12H2,1H3,(H,16,17)
InChIKey
NVIJVMZHQKJLID-UHFFFAOYSA-N
Compound name
4-(3-amino-2,4-dioxoazetidin-1-yl)-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

234.06406 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.071336 150.6
[M+Na]+ 257.053278 158.1
[M-H]- 233.056784 154.9
[M+NH4]+ 252.097883 159.6
[M+K]+ 273.027218 158.8
[M+H-H2O]+ 217.061320 137.9
[M+HCOO]- 279.062261 170.2
[M+CH3COO]- 293.077911 196.0
[M+Na-2H]- 255.038726 150.9
[M]+ 234.06351142 158.5
[M]- 234.06460858 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe