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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.02147 152.8
[M+Na]+ 276.00341 163.9
[M-H]- 252.00691 154.5
[M+NH4]+ 271.04801 168.2
[M+K]+ 291.97735 159.3
[M+H-H2O]+ 236.01145 142.3
[M+HCOO]- 298.01239 165.9
[M+CH3COO]- 312.02804 199.9
[M+Na-2H]- 273.98886 154.0
[M]+ 253.01364 150.6
[M]- 253.01474 150.6
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.