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

1
Patents

284.1347 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14198 166.7
[M+Na]+ 307.12392 175.9
[M-H]- 283.12742 173.5
[M+NH4]+ 302.16852 183.1
[M+K]+ 323.09786 169.4
[M+H-H2O]+ 267.13196 159.6
[M+HCOO]- 329.13290 184.4
[M+CH3COO]- 343.14855 210.6
[M+Na-2H]- 305.10937 163.8
[M]+ 284.13415 166.7
[M]- 284.13525 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