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]+ 221.11070 154.0
[M+Na]+ 243.09264 164.6
[M-H]- 219.09614 158.1
[M+NH4]+ 238.13724 174.0
[M+K]+ 259.06658 158.9
[M+H-H2O]+ 203.10068 142.6
[M+HCOO]- 265.10162 167.5
[M+CH3COO]- 279.11727 202.2
[M+Na-2H]- 241.07809 154.0
[M]+ 220.10287 148.9
[M]- 220.10397 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.