CID 135953951

949743-80-0

Structural Information

Molecular Formula
C17H16Cl2N4O2S
SMILES
CCN(CC1=NC2=C(C(=O)N1)SC=C2)CC(=O)NC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C17H16Cl2N4O2S/c1-2-23(8-13-20-12-6-7-26-16(12)17(25)21-13)9-14(24)22-15-10(18)4-3-5-11(15)19/h3-7H,2,8-9H2,1H3,(H,22,24)(H,20,21,25)
InChIKey
KQFNSAMIGSUVHU-UHFFFAOYSA-N
Compound name
N-(2,6-dichlorophenyl)-2-[ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

410.0371 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.044376 189.7
[M+Na]+ 433.026318 200.0
[M-H]- 409.029824 195.3
[M+NH4]+ 428.070923 202.3
[M+K]+ 449.000258 192.6
[M+H-H2O]+ 393.034360 182.7
[M+HCOO]- 455.035301 198.6
[M+CH3COO]- 469.050951 199.6
[M+Na-2H]- 431.011766 190.5
[M]+ 410.03655142 198.0
[M]- 410.03764858 198.0
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