CID 4158956

113109-61-8

Structural Information

Molecular Formula
C10H13NO2S
SMILES
CC(C)(C1=CC=C(C=C1)[N+](=O)[O-])SC
InChI
InChI=1S/C10H13NO2S/c1-10(2,14-3)8-4-6-9(7-5-8)11(12)13/h4-7H,1-3H3
InChIKey
WTMRQRDRQTXCMD-UHFFFAOYSA-N
Compound name
1-(2-methylsulfanylpropan-2-yl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.0667 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.073976 144.2
[M+Na]+ 234.055918 151.2
[M-H]- 210.059424 148.2
[M+NH4]+ 229.100523 162.9
[M+K]+ 250.029858 144.6
[M+H-H2O]+ 194.063960 143.1
[M+HCOO]- 256.064901 162.7
[M+CH3COO]- 270.080551 181.0
[M+Na-2H]- 232.041366 149.9
[M]+ 211.06615142 144.9
[M]- 211.06724858 144.9
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.