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]+ 344.10078 176.6
[M+Na]+ 366.08272 179.8
[M-H]- 342.08622 180.9
[M+NH4]+ 361.12732 189.8
[M+K]+ 382.05666 179.5
[M+H-H2O]+ 326.09076 169.3
[M+HCOO]- 388.09170 196.5
[M+CH3COO]- 402.10735 217.9
[M+Na-2H]- 364.06817 177.5
[M]+ 343.09295 182.0
[M]- 343.09405 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.