CID 5219905

5947-13-7

Structural Information

Molecular Formula
C21H28ClN5O3S
SMILES
CCN1CCN(CC1)C(=O)C2=CSC(=N2)CN(CCOC)C(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H28ClN5O3S/c1-3-25-8-10-26(11-9-25)20(28)18-15-31-19(24-18)14-27(12-13-30-2)21(29)23-17-6-4-16(22)5-7-17/h4-7,15H,3,8-14H2,1-2H3,(H,23,29)
InChIKey
FUSJMNZWVLTMII-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1-[[4-(4-ethylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.16013 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.16741 208.4
[M+Na]+ 488.14935 211.7
[M-H]- 464.15285 214.7
[M+NH4]+ 483.19395 215.4
[M+K]+ 504.12329 207.0
[M+H-H2O]+ 448.15739 198.0
[M+HCOO]- 510.15833 216.4
[M+CH3COO]- 524.17398 235.6
[M+Na-2H]- 486.13480 204.2
[M]+ 465.15958 212.4
[M]- 465.16068 212.4
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.