CID 10632401

123654-26-2

Structural Information

Molecular Formula
C9H8ClNO3
SMILES
C1COC2=C1C(=C(C=C2C(=O)O)Cl)N
InChI
InChI=1S/C9H8ClNO3/c10-6-3-5(9(12)13)8-4(7(6)11)1-2-14-8/h3H,1-2,11H2,(H,12,13)
InChIKey
KRMUVKSAOVLXLF-UHFFFAOYSA-N
Compound name
4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

220
Patents

213.01927 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.02655 142.2
[M+Na]+ 236.00849 152.1
[M-H]- 212.01199 146.2
[M+NH4]+ 231.05309 162.5
[M+K]+ 251.98243 148.9
[M+H-H2O]+ 196.01653 138.3
[M+HCOO]- 258.01747 159.1
[M+CH3COO]- 272.03312 184.4
[M+Na-2H]- 233.99394 146.1
[M]+ 213.01872 143.5
[M]- 213.01982 143.5
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