CID 3068524

83510-60-5

Structural Information

Molecular Formula
C16H23ClN2O3
SMILES
CC(C)C[C@@H](C(=O)NCCCl)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H23ClN2O3/c1-12(2)10-14(15(20)18-9-8-17)19-16(21)22-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKey
QRTZGSGKEWWPRU-AWEZNQCLSA-N
Compound name
benzyl N-[(2S)-1-(2-chloroethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1397 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14698 178.9
[M+Na]+ 349.12892 182.0
[M-H]- 325.13242 181.4
[M+NH4]+ 344.17352 192.9
[M+K]+ 365.10286 178.8
[M+H-H2O]+ 309.13696 172.1
[M+HCOO]- 371.13790 195.9
[M+CH3COO]- 385.15355 211.8
[M+Na-2H]- 347.11437 178.7
[M]+ 326.13915 182.3
[M]- 326.14025 182.3
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

No patent data available for this compound.