CID 605976

2-amino-4h,5h,6h,7h,8h-cyclohepta[b]thiophene-3-carbonitrile

Structural Information

Molecular Formula
C10H12N2S
SMILES
C1CCC2=C(CC1)SC(=C2C#N)N
InChI
InChI=1S/C10H12N2S/c11-6-8-7-4-2-1-3-5-9(7)13-10(8)12/h1-5,12H2
InChIKey
GBQACFCEZPKMTA-UHFFFAOYSA-N
Compound name
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

24
Patents

192.07211 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.07939 147.3
[M+Na]+ 215.06133 155.6
[M-H]- 191.06483 152.4
[M+NH4]+ 210.10593 166.4
[M+K]+ 231.03527 154.4
[M+H-H2O]+ 175.06937 136.5
[M+HCOO]- 237.07031 160.7
[M+CH3COO]- 251.08596 158.0
[M+Na-2H]- 213.04678 148.0
[M]+ 192.07156 138.5
[M]- 192.07266 138.5
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

patents stripe