CID 9908240

Schembl6816617

Structural Information

Molecular Formula
C18H15ClN4O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)C3=CC=NO3)Cl
InChI
InChI=1S/C18H15ClN4O2S/c1-11(24)21-12-2-4-13(5-3-12)22-18(26)23-14-6-7-15(16(19)10-14)17-8-9-20-25-17/h2-10H,1H3,(H,21,24)(H2,22,23,26)
InChIKey
KEXPKVDCQWXNIK-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(1,2-oxazol-5-yl)phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

386.06042 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.06770 191.1
[M+Na]+ 409.04964 198.5
[M-H]- 385.05314 201.0
[M+NH4]+ 404.09424 202.3
[M+K]+ 425.02358 192.7
[M+H-H2O]+ 369.05768 182.8
[M+HCOO]- 431.05862 206.4
[M+CH3COO]- 445.07427 201.1
[M+Na-2H]- 407.03509 192.0
[M]+ 386.05987 194.7
[M]- 386.06097 194.7
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