CID 66920637

4-(methylsulfanyl)benzyl methyl sulfide

Structural Information

Molecular Formula
C9H12S2
SMILES
CSCC1=CC=C(C=C1)SC
InChI
InChI=1S/C9H12S2/c1-10-7-8-3-5-9(11-2)6-4-8/h3-6H,7H2,1-2H3
InChIKey
GPHHGTBCBWUEJV-UHFFFAOYSA-N
Compound name
1-methylsulfanyl-4-(methylsulfanylmethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

184.03804 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.04532 133.7
[M+Na]+ 207.02726 142.4
[M-H]- 183.03076 137.5
[M+NH4]+ 202.07186 154.7
[M+K]+ 223.00120 138.1
[M+H-H2O]+ 167.03530 128.2
[M+HCOO]- 229.03624 147.1
[M+CH3COO]- 243.05189 181.4
[M+Na-2H]- 205.01271 135.4
[M]+ 184.03749 136.8
[M]- 184.03859 136.8
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