CID 24847017

Brn 5627775

Structural Information

Molecular Formula
C14H18ClN3O5
SMILES
C[C@H]([C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)N(CCCl)N=O)O
InChI
InChI=1S/C14H18ClN3O5/c1-10(19)12(16-14(21)18(17-22)8-7-15)13(20)23-9-11-5-3-2-4-6-11/h2-6,10,12,19H,7-9H2,1H3,(H,16,21)/t10-,12+/m1/s1
InChIKey
TXLYRUXQBXBJAF-PWSUYJOCSA-N
Compound name
benzyl (2S,3R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.0935 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.100776 176.6
[M+Na]+ 366.082718 179.8
[M-H]- 342.086224 180.9
[M+NH4]+ 361.127323 189.8
[M+K]+ 382.056658 179.5
[M+H-H2O]+ 326.090760 169.3
[M+HCOO]- 388.091701 196.5
[M+CH3COO]- 402.107351 217.9
[M+Na-2H]- 364.068166 177.5
[M]+ 343.09295142 182.0
[M]- 343.09404858 182.0
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.