CID 21117482

80687-31-6

Structural Information

Molecular Formula
C6H10ClN3O5
SMILES
C(CCl)N(C(=O)N[C@@H](CO)C(=O)O)N=O
InChI
InChI=1S/C6H10ClN3O5/c7-1-2-10(9-15)6(14)8-4(3-11)5(12)13/h4,11H,1-3H2,(H,8,14)(H,12,13)/t4-/m0/s1
InChIKey
UBIRLPHQVAUMTB-BYPYZUCNSA-N
Compound name
(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.0309 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.03818 146.7
[M+Na]+ 262.02012 151.7
[M-H]- 238.02362 147.1
[M+NH4]+ 257.06472 163.6
[M+K]+ 277.99406 152.1
[M+H-H2O]+ 222.02816 141.4
[M+HCOO]- 284.02910 167.0
[M+CH3COO]- 298.04475 195.9
[M+Na-2H]- 260.00557 149.2
[M]+ 239.03035 149.8
[M]- 239.03145 149.8
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.