CID 5209753

Mls002920709

Structural Information

Molecular Formula
C16H19N5S2
SMILES
CC1=C(C=C(C=C1)NC(=S)NNC(=S)NNC2=CC=CC=C2)C
InChI
InChI=1S/C16H19N5S2/c1-11-8-9-14(10-12(11)2)17-15(22)19-21-16(23)20-18-13-6-4-3-5-7-13/h3-10,18H,1-2H3,(H2,17,19,22)(H2,20,21,23)
InChIKey
WVSPHRHPGDIFKT-UHFFFAOYSA-N
Compound name
1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

345.1082 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11548 174.4
[M+Na]+ 368.09742 178.1
[M-H]- 344.10092 179.6
[M+NH4]+ 363.14202 186.6
[M+K]+ 384.07136 170.4
[M+H-H2O]+ 328.10546 165.4
[M+HCOO]- 390.10640 189.7
[M+CH3COO]- 404.12205 220.3
[M+Na-2H]- 366.08287 177.1
[M]+ 345.10765 171.3
[M]- 345.10875 171.3
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

No patent data available for this compound.