CID 11019525

1-methyl-4-[(nitromethyl)sulfanyl]benzene

Structural Information

Molecular Formula
C8H9NO2S
SMILES
CC1=CC=C(C=C1)SC[N+](=O)[O-]
InChI
InChI=1S/C8H9NO2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3
InChIKey
AXNUHBABCKCLGA-UHFFFAOYSA-N
Compound name
1-methyl-4-(nitromethylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.0354 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 135.1
[M+Na]+ 206.024618 142.6
[M-H]- 182.028124 139.2
[M+NH4]+ 201.069223 154.8
[M+K]+ 221.998558 136.1
[M+H-H2O]+ 166.032660 133.8
[M+HCOO]- 228.033601 155.7
[M+CH3COO]- 242.049251 174.8
[M+Na-2H]- 204.010066 140.6
[M]+ 183.03485142 135.5
[M]- 183.03594858 135.5
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

No patent data available for this compound.