CID 17998801

Ns00045243

Structural Information

Molecular Formula
C12H16N2O4S
SMILES
CCC(C)[C@@H](C(=O)O)NSC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O4S/c1-3-8(2)11(12(15)16)13-19-10-7-5-4-6-9(10)14(17)18/h4-8,11,13H,3H2,1-2H3,(H,15,16)/t8?,11-/m0/s1
InChIKey
UFHDHBSNSXORPU-LYNSQETBSA-N
Compound name
(2S)-3-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.08307 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.090346 161.3
[M+Na]+ 307.072288 164.3
[M-H]- 283.075794 162.8
[M+NH4]+ 302.116893 175.0
[M+K]+ 323.046228 157.7
[M+H-H2O]+ 267.080330 158.7
[M+HCOO]- 329.081271 177.4
[M+CH3COO]- 343.096921 194.0
[M+Na-2H]- 305.057736 162.3
[M]+ 284.08252142 160.4
[M]- 284.08361858 160.4
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.