CID 7100107

(1s,2r)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C11H9F2NO3
SMILES
C1[C@H]([C@H]1C(=O)O)C(=O)NC2=C(C=CC(=C2)F)F
InChI
InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1
InChIKey
QTWGHTBKFVANGX-RQJHMYQMSA-N
Compound name
(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

241.05505 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.06233 141.7
[M+Na]+ 264.04427 151.5
[M-H]- 240.04777 146.1
[M+NH4]+ 259.08887 153.8
[M+K]+ 280.01821 147.1
[M+H-H2O]+ 224.05231 133.8
[M+HCOO]- 286.05325 162.6
[M+CH3COO]- 300.06890 195.5
[M+Na-2H]- 262.02972 144.1
[M]+ 241.05450 141.7
[M]- 241.05560 141.7
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