CID 12456442

Benzyl(imino)methyl-lambda6-sulfanone

Structural Information

Molecular Formula
C8H11NOS
SMILES
CS(=N)(=O)CC1=CC=CC=C1
InChI
InChI=1S/C8H11NOS/c1-11(9,10)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKey
JXKMYUBHKRRYKP-UHFFFAOYSA-N
Compound name
benzyl-imino-methyl-oxo-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

169.05614 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.063416 132.9
[M+Na]+ 192.045358 141.1
[M-H]- 168.048864 137.0
[M+NH4]+ 187.089963 153.7
[M+K]+ 208.019298 137.8
[M+H-H2O]+ 152.053400 127.5
[M+HCOO]- 214.054341 152.5
[M+CH3COO]- 228.069991 177.6
[M+Na-2H]- 190.030806 139.2
[M]+ 169.05559142 133.4
[M]- 169.05668858 133.4
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

patents stripe