CID 58188162

1795292-04-4

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CC1=C(C=C(C=C1)CN)S(=O)(=O)C
InChI
InChI=1S/C9H13NO2S/c1-7-3-4-8(6-10)5-9(7)13(2,11)12/h3-5H,6,10H2,1-2H3
InChIKey
KMGIUEVURYGDAE-UHFFFAOYSA-N
Compound name
(4-methyl-3-methylsulfonylphenyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

199.0667 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07398 140.4
[M+Na]+ 222.05592 149.6
[M-H]- 198.05942 144.3
[M+NH4]+ 217.10052 160.1
[M+K]+ 238.02986 146.3
[M+H-H2O]+ 182.06396 134.9
[M+HCOO]- 244.06490 159.1
[M+CH3COO]- 258.08055 184.3
[M+Na-2H]- 220.04137 143.9
[M]+ 199.06615 142.3
[M]- 199.06725 142.3
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

patents stripe