CID 15954845

Schembl6815434

Structural Information

Molecular Formula
C18H17ClN4O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2OC)OCC#N)Cl
InChI
InChI=1S/C18H17ClN4O3S/c1-11(24)21-12-3-5-13(6-4-12)22-18(27)23-15-9-14(19)16(26-8-7-20)10-17(15)25-2/h3-6,9-10H,8H2,1-2H3,(H,21,24)(H2,22,23,27)
InChIKey
XHDGQRLPSMOECI-UHFFFAOYSA-N
Compound name
N-[4-[[5-chloro-4-(cyanomethoxy)-2-methoxyphenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

404.07098 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.07826 201.3
[M+Na]+ 427.06020 209.6
[M-H]- 403.06370 206.9
[M+NH4]+ 422.10480 211.5
[M+K]+ 443.03414 203.8
[M+H-H2O]+ 387.06824 187.5
[M+HCOO]- 449.06918 213.0
[M+CH3COO]- 463.08483 234.2
[M+Na-2H]- 425.04565 200.1
[M]+ 404.07043 200.9
[M]- 404.07153 200.9
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