CID 3069268

84484-00-4

Structural Information

Molecular Formula
C22H19ClN4OS
SMILES
CC1=CC=CC=C1NC(=S)NC2=CC=C(C=C2)OCC3=NC4=C(N3)C=C(C=C4)Cl
InChI
InChI=1S/C22H19ClN4OS/c1-14-4-2-3-5-18(14)27-22(29)24-16-7-9-17(10-8-16)28-13-21-25-19-11-6-15(23)12-20(19)26-21/h2-12H,13H2,1H3,(H,25,26)(H2,24,27,29)
InChIKey
DOQFHTFZSAYPOR-UHFFFAOYSA-N
Compound name
1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-(2-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.0968 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10408 196.8
[M+Na]+ 445.08602 206.2
[M-H]- 421.08952 204.3
[M+NH4]+ 440.13062 207.5
[M+K]+ 461.05996 196.7
[M+H-H2O]+ 405.09406 188.1
[M+HCOO]- 467.09500 209.7
[M+CH3COO]- 481.11065 205.9
[M+Na-2H]- 443.07147 199.0
[M]+ 422.09625 201.4
[M]- 422.09735 201.4
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.