CID 12500664

Ns00093324

Structural Information

Molecular Formula
C8H5ClO3
SMILES
C1=CC=C(C(=C1)C(=O)O)C(=O)Cl
InChI
InChI=1S/C8H5ClO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,11,12)
InChIKey
RXNOYRCWKRFNIM-UHFFFAOYSA-N
Compound name
2-carbonochloridoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1017
Patents

183.99272 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.999996 131.2
[M+Na]+ 206.981938 140.4
[M-H]- 182.985444 134.1
[M+NH4]+ 202.026543 151.2
[M+K]+ 222.955878 137.2
[M+H-H2O]+ 166.989980 127.2
[M+HCOO]- 228.990921 149.3
[M+CH3COO]- 243.006571 176.7
[M+Na-2H]- 204.967386 136.1
[M]+ 183.99217142 133.1
[M]- 183.99326858 133.1
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