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]+ 356.13716 184.2
[M+Na]+ 378.11910 187.1
[M-H]- 354.12260 189.5
[M+NH4]+ 373.16370 197.7
[M+K]+ 394.09304 186.4
[M+H-H2O]+ 338.12714 176.4
[M+HCOO]- 400.12808 204.7
[M+CH3COO]- 414.14373 224.0
[M+Na-2H]- 376.10455 184.2
[M]+ 355.12933 190.7
[M]- 355.13043 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.