CID 24832850

Brn 5617976

Structural Information

Molecular Formula
C13H16ClN3O4
SMILES
C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C13H16ClN3O4/c1-10(15-13(19)17(16-20)8-7-14)12(18)21-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,19)/t10-/m0/s1
InChIKey
ZCDHMPOSMLSEQE-JTQLQIEISA-N
Compound name
benzyl (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.08295 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09023 169.0
[M+Na]+ 336.07217 177.0
[M+NH4]+ 331.11677 174.3
[M+K]+ 352.04611 172.9
[M-H]- 312.07567 170.3
[M+Na-2H]- 334.05762 173.4
[M]+ 313.08240 170.2
[M]- 313.08350 170.2
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.