CID 24839650

Brn 5624526

Structural Information

Molecular Formula
C16H22ClN3O4
SMILES
CC[C@H](C)[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C16H22ClN3O4/c1-3-12(2)14(18-16(22)20(19-23)10-9-17)15(21)24-11-13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H,18,22)/t12-,14-/m0/s1
InChIKey
VOTCRDYVYWYIMD-JSGCOSHPSA-N
Compound name
benzyl (2S,3S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.12988 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.137156 184.2
[M+Na]+ 378.119098 187.1
[M-H]- 354.122604 189.5
[M+NH4]+ 373.163703 197.7
[M+K]+ 394.093038 186.4
[M+H-H2O]+ 338.127140 176.4
[M+HCOO]- 400.128081 204.7
[M+CH3COO]- 414.143731 224.0
[M+Na-2H]- 376.104546 184.2
[M]+ 355.12933142 190.7
[M]- 355.13042858 190.7
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.