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 170.2
[M+Na]+ 336.07217 174.6
[M-H]- 312.07567 175.9
[M+NH4]+ 331.11677 185.5
[M+K]+ 352.04611 174.0
[M+H-H2O]+ 296.08021 162.7
[M+HCOO]- 358.08115 192.6
[M+CH3COO]- 372.09680 214.2
[M+Na-2H]- 334.05762 172.9
[M]+ 313.08240 176.2
[M]- 313.08350 176.2
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.