CID 11587667

877674-77-6

Structural Information

Molecular Formula
C13H20ClNO3
SMILES
CC1(C[C@@H]1C(=O)N/C(=C\CCCCCl)/C(=O)O)C
InChI
InChI=1S/C13H20ClNO3/c1-13(2)8-9(13)11(16)15-10(12(17)18)6-4-3-5-7-14/h6,9H,3-5,7-8H2,1-2H3,(H,15,16)(H,17,18)/b10-6-/t9-/m1/s1
InChIKey
OTSSACCOAAGLRY-WPVMNKCKSA-N
Compound name
(Z)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

273.11316 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12044 158.0
[M+Na]+ 296.10238 165.4
[M-H]- 272.10588 160.9
[M+NH4]+ 291.14698 171.5
[M+K]+ 312.07632 160.7
[M+H-H2O]+ 256.11042 154.6
[M+HCOO]- 318.11136 173.3
[M+CH3COO]- 332.12701 200.5
[M+Na-2H]- 294.08783 158.9
[M]+ 273.11261 163.5
[M]- 273.11371 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe