CID 23573700

N-acetyl-3-(nitrosulfanyl)-l-valine

Structural Information

Molecular Formula
C7H12N2O5S
SMILES
CC(=O)N[C@H](C(=O)O)C(C)(C)S[N+](=O)[O-]
InChI
InChI=1S/C7H12N2O5S/c1-4(10)8-5(6(11)12)7(2,3)15-9(13)14/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m1/s1
InChIKey
GTMKBVNAJMQYKF-RXMQYKEDSA-N
Compound name
(2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

690
References

15
Patents

236.04669 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.05397 147.3
[M+Na]+ 259.03591 152.9
[M+NH4]+ 254.08051 151.7
[M+K]+ 275.00985 153.3
[M-H]- 235.03941 144.6
[M+Na-2H]- 257.02136 146.8
[M]+ 236.04614 147.0
[M]- 236.04724 147.0
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