CID 3438182

379244-59-4

Structural Information

Molecular Formula
C13H15ClN2OS
SMILES
CC1CCC2=C(C1)SC(=C2C#N)NC(=O)CCCl
InChI
InChI=1S/C13H15ClN2OS/c1-8-2-3-9-10(7-15)13(18-11(9)6-8)16-12(17)4-5-14/h8H,2-6H2,1H3,(H,16,17)
InChIKey
QKEWDWLJUJHGPX-UHFFFAOYSA-N
Compound name
3-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.05936 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.06664 169.6
[M+Na]+ 305.04858 180.4
[M-H]- 281.05208 174.0
[M+NH4]+ 300.09318 188.2
[M+K]+ 321.02252 173.5
[M+H-H2O]+ 265.05662 158.9
[M+HCOO]- 327.05756 178.7
[M+CH3COO]- 341.07321 210.0
[M+Na-2H]- 303.03403 168.6
[M]+ 282.05881 167.4
[M]- 282.05991 167.4
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

No patent data available for this compound.