CID 299578

22132-97-4

Structural Information

Molecular Formula
C8H11NOS
SMILES
CC1=CC=C(C=C1)S(=N)(=O)C
InChI
InChI=1S/C8H11NOS/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6,9H,1-2H3
InChIKey
XOMQMMJNWFJFBZ-UHFFFAOYSA-N
Compound name
imino-methyl-(4-methylphenyl)-oxo-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

169.05614 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.06342 132.3
[M+Na]+ 192.04536 141.3
[M-H]- 168.04886 136.8
[M+NH4]+ 187.08996 153.4
[M+K]+ 208.01930 138.1
[M+H-H2O]+ 152.05340 127.1
[M+HCOO]- 214.05434 151.9
[M+CH3COO]- 228.06999 178.7
[M+Na-2H]- 190.03081 137.9
[M]+ 169.05559 133.2
[M]- 169.05669 133.2
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

patents stripe