CID 24840116

Met cnu

Structural Information

Molecular Formula
C9H16ClN3O4S
SMILES
COC(=O)[C@H](CCSC)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C9H16ClN3O4S/c1-17-8(14)7(3-6-18-2)11-9(15)13(12-16)5-4-10/h7H,3-6H2,1-2H3,(H,11,15)/t7-/m0/s1
InChIKey
BEVSZOWNFMWZGE-ZETCQYMHSA-N
Compound name
methyl (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.055 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06228 165.4
[M+Na]+ 320.04422 169.6
[M-H]- 296.04772 168.0
[M+NH4]+ 315.08882 181.9
[M+K]+ 336.01816 169.0
[M+H-H2O]+ 280.05226 159.0
[M+HCOO]- 342.05320 181.6
[M+CH3COO]- 356.06885 210.4
[M+Na-2H]- 318.02967 165.0
[M]+ 297.05445 173.8
[M]- 297.05555 173.8
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.