CID 89905140

1489004-27-4

Structural Information

Molecular Formula
C17H22ClNO4
SMILES
CC(C)N(/C=C(\C1=CC=C(C=C1)Cl)/C(=O)O)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H22ClNO4/c1-11(2)19(16(22)23-17(3,4)5)10-14(15(20)21)12-6-8-13(18)9-7-12/h6-11H,1-5H3,(H,20,21)/b14-10+
InChIKey
FWJNZDBWTJMHDD-GXDHUFHOSA-N
Compound name
(E)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

339.12375 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13103 176.5
[M+Na]+ 362.11297 181.6
[M-H]- 338.11647 180.0
[M+NH4]+ 357.15757 190.7
[M+K]+ 378.08691 179.4
[M+H-H2O]+ 322.12101 171.3
[M+HCOO]- 384.12195 190.3
[M+CH3COO]- 398.13760 212.8
[M+Na-2H]- 360.09842 175.1
[M]+ 339.12320 181.2
[M]- 339.12430 181.2
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