CID 6447338

1,2-propylene-bis-m-chlorophenyl isothiuronium dihydrobromide

Structural Information

Molecular Formula
C17H18Cl2N4S2
SMILES
CC1=CC(=CC(C1)(/C=C/C2=C(C=CC=C2Cl)NC(=S)N)NC(=S)N)Cl
InChI
InChI=1S/C17H18Cl2N4S2/c1-10-7-11(18)9-17(8-10,23-16(21)25)6-5-12-13(19)3-2-4-14(12)22-15(20)24/h2-7,9H,8H2,1H3,(H3,20,22,24)(H3,21,23,25)/b6-5+
InChIKey
AQDGZKDQENGLHS-AATRIKPKSA-N
Compound name
[2-[(E)-2-[1-(carbamothioylamino)-3-chloro-5-methylcyclohexa-2,4-dien-1-yl]ethenyl]-3-chlorophenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.035 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.04228 187.2
[M+Na]+ 435.02422 193.2
[M-H]- 411.02772 191.2
[M+NH4]+ 430.06882 200.1
[M+K]+ 450.99816 182.9
[M+H-H2O]+ 395.03226 182.8
[M+HCOO]- 457.03320 189.7
[M+CH3COO]- 471.04885 227.1
[M+Na-2H]- 433.00967 185.3
[M]+ 412.03445 185.9
[M]- 412.03555 185.9
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.