CID 15954890

Schembl6812187

Structural Information

Molecular Formula
C16H17ClN4O3S
SMILES
CC(=O)NC1=NC=C(C=C1)NC(=S)NC2=CC(=C(C=C2OC)OC)Cl
InChI
InChI=1S/C16H17ClN4O3S/c1-9(22)19-15-5-4-10(8-18-15)20-16(25)21-12-6-11(17)13(23-2)7-14(12)24-3/h4-8H,1-3H3,(H,18,19,22)(H2,20,21,25)
InChIKey
HXYJCDRXSKAAEX-UHFFFAOYSA-N
Compound name
N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]pyridin-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

380.07098 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.07826 185.5
[M+Na]+ 403.06020 192.5
[M-H]- 379.06370 191.3
[M+NH4]+ 398.10480 196.8
[M+K]+ 419.03414 187.1
[M+H-H2O]+ 363.06824 177.4
[M+HCOO]- 425.06918 200.1
[M+CH3COO]- 439.08483 222.3
[M+Na-2H]- 401.04565 186.4
[M]+ 380.07043 190.9
[M]- 380.07153 190.9
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