CID 11019525

Benzene, 1-methyl-4-[(nitromethyl)thio]-

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 133.7
[M+Na]+ 206.02462 147.1
[M+NH4]+ 201.06922 143.2
[M+K]+ 221.99856 141.1
[M-H]- 182.02812 137.8
[M+Na-2H]- 204.01007 140.6
[M]+ 183.03485 137.2
[M]- 183.03595 137.2
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.