CID 11264371

102093-68-5

Structural Information

Molecular Formula
C9H14N2S2
SMILES
CC1=CC(=C(C(=C1N)SC)N)SC
InChI
InChI=1S/C9H14N2S2/c1-5-4-6(12-2)8(11)9(13-3)7(5)10/h4H,10-11H2,1-3H3
InChIKey
AOFIWCXMXPVSAZ-UHFFFAOYSA-N
Compound name
4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8973
Patents

214.05984 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.06712 141.6
[M+Na]+ 237.04906 150.6
[M-H]- 213.05256 144.5
[M+NH4]+ 232.09366 160.6
[M+K]+ 253.02300 144.7
[M+H-H2O]+ 197.05710 135.5
[M+HCOO]- 259.05804 154.9
[M+CH3COO]- 273.07369 192.9
[M+Na-2H]- 235.03451 140.4
[M]+ 214.05929 142.1
[M]- 214.06039 142.1
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