CID 139595940

Benalaxyl 2-(2-carboxy) 3-formic acid

Structural Information

Molecular Formula
C15H17NO7
SMILES
CC1=C(C(=CC=C1)C(=O)O)N(C(C)C(=O)OC)C(=O)CC(=O)O
InChI
InChI=1S/C15H17NO7/c1-8-5-4-6-10(14(20)21)13(8)16(9(2)15(22)23-3)11(17)7-12(18)19/h4-6,9H,7H2,1-3H3,(H,18,19)(H,20,21)
InChIKey
LOLLBQOBGKUVRA-UHFFFAOYSA-N
Compound name
2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

323.1005 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.10778 169.0
[M+Na]+ 346.08972 173.4
[M-H]- 322.09322 171.2
[M+NH4]+ 341.13432 181.6
[M+K]+ 362.06366 174.5
[M+H-H2O]+ 306.09776 162.3
[M+HCOO]- 368.09870 187.5
[M+CH3COO]- 382.11435 210.1
[M+Na-2H]- 344.07517 165.9
[M]+ 323.09995 172.7
[M]- 323.10105 172.7
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.