CID 6603945

79032-48-7

Structural Information

Molecular Formula
C7H12N2O4S
SMILES
CC(=O)N[C@@H](C(=O)O)C(C)(C)SN=O
InChI
InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKey
ZIIQCSMRQKCOCT-YFKPBYRVSA-N
Compound name
(2S)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1539
References

3448
Patents

220.05177 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.059046 147.0
[M+Na]+ 243.040988 151.9
[M-H]- 219.044494 147.1
[M+NH4]+ 238.085593 164.7
[M+K]+ 259.014928 151.9
[M+H-H2O]+ 203.049030 141.1
[M+HCOO]- 265.049971 163.7
[M+CH3COO]- 279.065621 191.4
[M+Na-2H]- 241.026436 148.5
[M]+ 220.05122142 150.0
[M]- 220.05231858 150.0
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