CID 68114

Atropic acid

Structural Information

Molecular Formula
C9H8O2
SMILES
C=C(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C9H8O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11)
InChIKey
ONPJWQSDZCGSQM-UHFFFAOYSA-N
Compound name
2-phenylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

16194
Patents

148.05243 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.05971 128.7
[M+Na]+ 171.04165 135.7
[M-H]- 147.04515 131.1
[M+NH4]+ 166.08625 149.0
[M+K]+ 187.01559 133.7
[M+H-H2O]+ 131.04969 123.5
[M+HCOO]- 193.05063 150.7
[M+CH3COO]- 207.06628 172.6
[M+Na-2H]- 169.02710 134.0
[M]+ 148.05188 126.9
[M]- 148.05298 126.9
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