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 175.2
[M+Na]+ 367.10217 179.2
[M-H]- 343.10567 178.9
[M+NH4]+ 362.14677 188.9
[M+K]+ 383.07611 170.8
[M+H-H2O]+ 327.11021 167.7
[M+HCOO]- 389.11115 186.8
[M+CH3COO]- 403.12680 217.4
[M+Na-2H]- 365.08762 175.6
[M]+ 344.11240 169.8
[M]- 344.11350 169.8
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.