CID 6447340

1,2-propylene-bis-phenyl isothiuronium dihydrobromide

Structural Information

Molecular Formula
C17H20N4S2
SMILES
CC1=CC=CC(C1)(/C=C/C2=CC=CC=C2NC(=S)N)NC(=S)N
InChI
InChI=1S/C17H20N4S2/c1-12-5-4-9-17(11-12,21-16(19)23)10-8-13-6-2-3-7-14(13)20-15(18)22/h2-10H,11H2,1H3,(H3,18,20,22)(H3,19,21,23)/b10-8+
InChIKey
DJYXACYZNIKFLO-CSKARUKUSA-N
Compound name
[2-[(E)-2-[1-(carbamothioylamino)-5-methylcyclohexa-2,4-dien-1-yl]ethenyl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 181.5
[M+NH4]+ 362.14677 182.5
[M+K]+ 383.07611 170.4
[M-H]- 343.10567 179.3
[M+Na-2H]- 365.08762 181.8
[M]+ 344.11240 177.4
[M]- 344.11350 177.4
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

No patent data available for this compound.