CID 43614430

5-chloro-2-methoxy-4-(prop-2-ynamido)benzoic acid

Structural Information

Molecular Formula

C₁₁H₈ClNO₄

SMILES

COC1=CC(=C(C=C1C(=O)O)Cl)NC(=O)C#C

InChI

InChI=1S/C11H8ClNO4/c1-3-10(14)13-8-5-9(17-2)6(11(15)16)4-7(8)12/h1,4-5H,2H3,(H,13,14)(H,15,16)

InChIKey

UWRMCGALPGPSNG-UHFFFAOYSA-N

Compound name

5-chloro-2-methoxy-4-(prop-2-ynoylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 253.01419 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.021466	152.8
[M+Na]+	276.003408	163.9
[M-H]-	252.006914	154.5
[M+NH4]+	271.048013	168.2
[M+K]+	291.977348	159.3
[M+H-H2O]+	236.011450	142.3
[M+HCOO]-	298.012391	165.9
[M+CH3COO]-	312.028041	199.9
[M+Na-2H]-	273.988856	154.0
[M]+	253.01364142	150.6
[M]-	253.01473858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.