CID 5370021

Chrysanthemumdicarboxylic acid

Structural Information

Molecular Formula
C10H14O4
SMILES
C/C(=C\C1C(C1(C)C)C(=O)O)/C(=O)O
InChI
InChI=1S/C10H14O4/c1-5(8(11)12)4-6-7(9(13)14)10(6,2)3/h4,6-7H,1-3H3,(H,11,12)(H,13,14)/b5-4+
InChIKey
XXTFGUFRXPWYDA-SNAWJCMRSA-N
Compound name
3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

42
Patents

198.0892 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.096476 139.8
[M+Na]+ 221.078418 149.2
[M-H]- 197.081924 142.4
[M+NH4]+ 216.123023 155.3
[M+K]+ 237.052358 146.6
[M+H-H2O]+ 181.086460 136.6
[M+HCOO]- 243.087401 157.9
[M+CH3COO]- 257.103051 185.1
[M+Na-2H]- 219.063866 141.2
[M]+ 198.08865142 143.3
[M]- 198.08974858 143.3
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