CID 3069275

84484-07-1

Structural Information

Molecular Formula
C22H19ClN4O2S
SMILES
COC1=CC=CC=C1NC(=S)NC2=CC=C(C=C2)OCC3=NC4=C(N3)C=C(C=C4)Cl
InChI
InChI=1S/C22H19ClN4O2S/c1-28-20-5-3-2-4-18(20)27-22(30)24-15-7-9-16(10-8-15)29-13-21-25-17-11-6-14(23)12-19(17)26-21/h2-12H,13H2,1H3,(H,25,26)(H2,24,27,30)
InChIKey
ZXLXWWJEHDRDQX-UHFFFAOYSA-N
Compound name
1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-(2-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.09174 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.099016 199.2
[M+Na]+ 461.080958 208.3
[M-H]- 437.084464 206.8
[M+NH4]+ 456.125563 209.1
[M+K]+ 477.054898 199.6
[M+H-H2O]+ 421.089000 190.4
[M+HCOO]- 483.089941 212.3
[M+CH3COO]- 497.105591 208.2
[M+Na-2H]- 459.066406 201.7
[M]+ 438.09119142 205.1
[M]- 438.09228858 205.1
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.