CID 2734501

80741-39-5

Structural Information

Molecular Formula
C14H17Cl2NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1)Cl)Cl)C(=O)O
InChI
InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKey
UGZIQCCPEDCGGN-NSHDSACASA-N
Compound name
(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

93
Patents

333.05347 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06075 170.1
[M+Na]+ 356.04269 177.4
[M-H]- 332.04619 172.3
[M+NH4]+ 351.08729 184.8
[M+K]+ 372.01663 173.1
[M+H-H2O]+ 316.05073 166.4
[M+HCOO]- 378.05167 180.2
[M+CH3COO]- 392.06732 206.7
[M+Na-2H]- 354.02814 170.7
[M]+ 333.05292 175.3
[M]- 333.05402 175.3
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