CID 43405454

5-chloro-2-methoxy-4-(1h-pyrrol-1-yl)benzoic acid

Structural Information

Molecular Formula
C12H10ClNO3
SMILES
COC1=CC(=C(C=C1C(=O)O)Cl)N2C=CC=C2
InChI
InChI=1S/C12H10ClNO3/c1-17-11-7-10(14-4-2-3-5-14)9(13)6-8(11)12(15)16/h2-7H,1H3,(H,15,16)
InChIKey
ZTBFLHOEJYAUSR-UHFFFAOYSA-N
Compound name
5-chloro-2-methoxy-4-pyrrol-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.03493 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.04221 151.3
[M+Na]+ 274.02415 161.6
[M-H]- 250.02765 156.3
[M+NH4]+ 269.06875 169.3
[M+K]+ 289.99809 157.1
[M+H-H2O]+ 234.03219 145.1
[M+HCOO]- 296.03313 169.6
[M+CH3COO]- 310.04878 189.3
[M+Na-2H]- 272.00960 153.7
[M]+ 251.03438 155.3
[M]- 251.03548 155.3
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.