CID 1788571

52420-78-7

Structural Information

Molecular Formula
C17H20N4S2
SMILES
C1=CC=C(C=C1)NC(=S)NCCCNC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C17H20N4S2/c22-16(20-14-8-3-1-4-9-14)18-12-7-13-19-17(23)21-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H2,18,20,22)(H2,19,21,23)
InChIKey
QKXXHJDAEXMAFC-UHFFFAOYSA-N
Compound name
1-phenyl-3-[3-(phenylcarbamothioylamino)propyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

344.11295 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12023 174.2
[M+Na]+ 367.10217 176.8
[M-H]- 343.10567 178.8
[M+NH4]+ 362.14677 186.3
[M+K]+ 383.07611 168.9
[M+H-H2O]+ 327.11021 165.3
[M+HCOO]- 389.11115 188.6
[M+CH3COO]- 403.12680 216.3
[M+Na-2H]- 365.08762 177.2
[M]+ 344.11240 171.5
[M]- 344.11350 171.5
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