CID 129316179

Nsc 356558

Structural Information

Molecular Formula
C7H12ClN3O5
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)N(CCCl)N=O)O
InChI
InChI=1S/C7H12ClN3O5/c1-4(12)5(6(13)14)9-7(15)11(10-16)3-2-8/h4-5,12H,2-3H2,1H3,(H,9,15)(H,13,14)/t4-,5+/m1/s1
InChIKey
UFEWHGLVHGVTFY-UHNVWZDZSA-N
Compound name
(2S,3R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.04655 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.05383 151.5
[M+Na]+ 276.03577 156.0
[M-H]- 252.03927 151.9
[M+NH4]+ 271.08037 167.9
[M+K]+ 292.00971 156.7
[M+H-H2O]+ 236.04381 146.3
[M+HCOO]- 298.04475 170.6
[M+CH3COO]- 312.06040 199.9
[M+Na-2H]- 274.02122 152.4
[M]+ 253.04600 154.5
[M]- 253.04710 154.5
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.