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]+ 184.04268 135.1
[M+Na]+ 206.02462 142.6
[M-H]- 182.02812 139.2
[M+NH4]+ 201.06922 154.8
[M+K]+ 221.99856 136.1
[M+H-H2O]+ 166.03266 133.8
[M+HCOO]- 228.03360 155.7
[M+CH3COO]- 242.04925 174.8
[M+Na-2H]- 204.01007 140.6
[M]+ 183.03485 135.5
[M]- 183.03595 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.