CID 15954844

Schembl6812052

Structural Information

Molecular Formula
C20H21ClN4O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2OC)OCCCC#N)Cl
InChI
InChI=1S/C20H21ClN4O3S/c1-13(26)23-14-5-7-15(8-6-14)24-20(29)25-17-11-16(21)18(12-19(17)27-2)28-10-4-3-9-22/h5-8,11-12H,3-4,10H2,1-2H3,(H,23,26)(H2,24,25,29)
InChIKey
OGXBNXKOMWHQRQ-UHFFFAOYSA-N
Compound name
N-[4-[[5-chloro-4-(3-cyanopropoxy)-2-methoxyphenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

432.1023 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.10958 208.5
[M+Na]+ 455.09152 215.9
[M-H]- 431.09502 213.7
[M+NH4]+ 450.13612 217.6
[M+K]+ 471.06546 209.7
[M+H-H2O]+ 415.09956 194.2
[M+HCOO]- 477.10050 219.6
[M+CH3COO]- 491.11615 239.4
[M+Na-2H]- 453.07697 206.4
[M]+ 432.10175 208.6
[M]- 432.10285 208.6
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

patents stripe