CID 15954863

Schembl6810838

Structural Information

Molecular Formula
C17H15ClN4O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OCC#N)Cl
InChI
InChI=1S/C17H15ClN4O2S/c1-11(23)20-12-2-4-13(5-3-12)21-17(25)22-14-6-7-16(15(18)10-14)24-9-8-19/h2-7,10H,9H2,1H3,(H,20,23)(H2,21,22,25)
InChIKey
NDZYDNIBLOBBOI-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(cyanomethoxy)phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

374.06042 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.06770 195.5
[M+Na]+ 397.04964 203.8
[M-H]- 373.05314 201.0
[M+NH4]+ 392.09424 206.6
[M+K]+ 413.02358 197.2
[M+H-H2O]+ 357.05768 181.8
[M+HCOO]- 419.05862 207.3
[M+CH3COO]- 433.07427 228.5
[M+Na-2H]- 395.03509 195.0
[M]+ 374.05987 193.2
[M]- 374.06097 193.2
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