CID 131211

N-(3-nitratopivaloyl)cysteine ethyl ester

Structural Information

Molecular Formula
C10H18N2O6S
SMILES
CCOC(=O)[C@H](CS)NC(=O)C(C)(C)CO[N+](=O)[O-]
InChI
InChI=1S/C10H18N2O6S/c1-4-17-8(13)7(5-19)11-9(14)10(2,3)6-18-12(15)16/h7,19H,4-6H2,1-3H3,(H,11,14)/t7-/m0/s1
InChIKey
KCKXBNDUEKMBFJ-ZETCQYMHSA-N
Compound name
ethyl (2R)-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

167
Patents

294.08856 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.09584 164.3
[M+Na]+ 317.07778 167.2
[M-H]- 293.08128 163.9
[M+NH4]+ 312.12238 192.4
[M+K]+ 333.05172 163.2
[M+H-H2O]+ 277.08582 162.5
[M+HCOO]- 339.08676 195.7
[M+CH3COO]- 353.10241 195.9
[M+Na-2H]- 315.06323 166.6
[M]+ 294.08801 167.9
[M]- 294.08911 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe