CID 15954889

Schembl6814846

Structural Information

Molecular Formula
C18H19ClN4O3S
SMILES
CCOC(=O)NC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C)Cl
InChI
InChI=1S/C18H19ClN4O3S/c1-3-26-18(25)23-16-9-8-14(10-15(16)19)22-17(27)21-13-6-4-12(5-7-13)20-11(2)24/h4-10H,3H2,1-2H3,(H,20,24)(H,23,25)(H2,21,22,27)
InChIKey
XXILPAMPLXWBQS-UHFFFAOYSA-N
Compound name
ethyl N-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorophenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

406.08664 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09392 194.0
[M+Na]+ 429.07586 198.4
[M-H]- 405.07936 200.4
[M+NH4]+ 424.12046 204.7
[M+K]+ 445.04980 192.8
[M+H-H2O]+ 389.08390 186.0
[M+HCOO]- 451.08484 209.3
[M+CH3COO]- 465.10049 228.5
[M+Na-2H]- 427.06131 194.0
[M]+ 406.08609 197.1
[M]- 406.08719 197.1
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

patents stripe