CID 116400

Bis(3-amino-4,5-dimethylphenyl)methanethione

Structural Information

Molecular Formula
C17H20N2S
SMILES
CC1=CC(=CC(=C1C)N)C(=S)C2=CC(=C(C(=C2)C)C)N
InChI
InChI=1S/C17H20N2S/c1-9-5-13(7-15(18)11(9)3)17(20)14-6-10(2)12(4)16(19)8-14/h5-8H,18-19H2,1-4H3
InChIKey
LNURKHYFSDRSBI-UHFFFAOYSA-N
Compound name
bis(3-amino-4,5-dimethylphenyl)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

284.1347 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.141976 166.7
[M+Na]+ 307.123918 175.9
[M-H]- 283.127424 173.5
[M+NH4]+ 302.168523 183.1
[M+K]+ 323.097858 169.4
[M+H-H2O]+ 267.131960 159.6
[M+HCOO]- 329.132901 184.4
[M+CH3COO]- 343.148551 210.6
[M+Na-2H]- 305.109366 163.8
[M]+ 284.13415142 166.7
[M]- 284.13524858 166.7
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