CID 5288602

[1-(3-chloro-2-formyl-phenylcarbamoyl)-2-methyl-propyl]-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C17H23ClN2O4
SMILES
CC(C)[C@@H](C(=O)NC1=C(C(=CC=C1)Cl)C=O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKey
GBHYPZDGTWSQFR-AWEZNQCLSA-N
Compound name
tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.13464 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14192 182.4
[M+Na]+ 377.12386 187.5
[M-H]- 353.12736 185.9
[M+NH4]+ 372.16846 195.9
[M+K]+ 393.09780 185.0
[M+H-H2O]+ 337.13190 176.7
[M+HCOO]- 399.13284 198.0
[M+CH3COO]- 413.14849 218.3
[M+Na-2H]- 375.10931 181.6
[M]+ 354.13409 187.1
[M]- 354.13519 187.1
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.