CID 24846049

Brn 5613441

Structural Information

Molecular Formula
C13H16ClN3O5
SMILES
C1=CC=C(C=C1)COC(=O)[C@H](CO)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C13H16ClN3O5/c14-6-7-17(16-21)13(20)15-11(8-18)12(19)22-9-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,15,20)/t11-/m0/s1
InChIKey
JEYZBIHZVOVRTK-NSHDSACASA-N
Compound name
benzyl (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.07785 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08513 171.8
[M+Na]+ 352.06707 175.6
[M-H]- 328.07057 176.2
[M+NH4]+ 347.11167 185.6
[M+K]+ 368.04101 174.9
[M+H-H2O]+ 312.07511 164.4
[M+HCOO]- 374.07605 193.0
[M+CH3COO]- 388.09170 214.0
[M+Na-2H]- 350.05252 174.4
[M]+ 329.07730 177.3
[M]- 329.07840 177.3
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.