CID 2887397

350996-91-7

Structural Information

Molecular Formula
C12H16N2S
SMILES
CCCC1CCC2=C(C1)SC(=C2C#N)N
InChI
InChI=1S/C12H16N2S/c1-2-3-8-4-5-9-10(7-13)12(14)15-11(9)6-8/h8H,2-6,14H2,1H3
InChIKey
CMJOQDLSCOMRQU-UHFFFAOYSA-N
Compound name
2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

220.10342 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.110696 154.0
[M+Na]+ 243.092638 164.6
[M-H]- 219.096144 158.1
[M+NH4]+ 238.137243 174.0
[M+K]+ 259.066578 158.9
[M+H-H2O]+ 203.100680 142.6
[M+HCOO]- 265.101621 167.5
[M+CH3COO]- 279.117271 202.2
[M+Na-2H]- 241.078086 154.0
[M]+ 220.10287142 148.9
[M]- 220.10396858 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.