CID 139597701

3-[[(z)-n-(cyclopropylmethoxy)-c-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]amino]-3-oxopropanoic acid

Structural Information

Molecular Formula
C15H13F5N2O4
SMILES
C1CC1CO/N=C(/C2=C(C=CC(=C2F)F)C(F)(F)F)\NC(=O)CC(=O)O
InChI
InChI=1S/C15H13F5N2O4/c16-9-4-3-8(15(18,19)20)12(13(9)17)14(21-10(23)5-11(24)25)22-26-6-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,24,25)(H,21,22,23)
InChIKey
WPVGLSIJMFFSGB-UHFFFAOYSA-N
Compound name
3-[[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]amino]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

380.07956 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.08684 168.4
[M+Na]+ 403.06878 176.3
[M-H]- 379.07228 169.4
[M+NH4]+ 398.11338 175.0
[M+K]+ 419.04272 171.4
[M+H-H2O]+ 363.07682 157.2
[M+HCOO]- 425.07776 185.1
[M+CH3COO]- 439.09341 222.7
[M+Na-2H]- 401.05423 168.1
[M]+ 380.07901 166.7
[M]- 380.08011 166.7
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

No patent data available for this compound.