CID 476189

1-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-1,3-diethyl-guanidine

Structural Information

Molecular Formula
C18H18Br2N4S
SMILES
CCN=C(NC1=CC=C(C=C1)Br)N(CC)C2=NC3=C(S2)C=C(C=C3)Br
InChI
InChI=1S/C18H18Br2N4S/c1-3-21-17(22-14-8-5-12(19)6-9-14)24(4-2)18-23-15-10-7-13(20)11-16(15)25-18/h5-11H,3-4H2,1-2H3,(H,21,22)
InChIKey
DGIJCTUAWBQGKW-UHFFFAOYSA-N
Compound name
1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-1,2-diethylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.96188 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.96916 173.3
[M+Na]+ 502.95110 183.3
[M-H]- 478.95460 184.2
[M+NH4]+ 497.99570 188.9
[M+K]+ 518.92504 166.9
[M+H-H2O]+ 462.95914 178.5
[M+HCOO]- 524.96008 188.5
[M+CH3COO]- 538.97573 185.7
[M+Na-2H]- 500.93655 178.2
[M]+ 479.96133 210.8
[M]- 479.96243 210.8
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.