CID 591744

42225-04-7

Structural Information

Molecular Formula
C10H12N2S
SMILES
CC1CCC2=C(C1)SC(=C2C#N)N
InChI
InChI=1S/C10H12N2S/c1-6-2-3-7-8(5-11)10(12)13-9(7)4-6/h6H,2-4,12H2,1H3
InChIKey
VDMBPDMXBJUYMB-UHFFFAOYSA-N
Compound name
2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

192.07211 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.07939 146.3
[M+Na]+ 215.06133 157.8
[M-H]- 191.06483 150.8
[M+NH4]+ 210.10593 167.4
[M+K]+ 231.03527 152.5
[M+H-H2O]+ 175.06937 135.3
[M+HCOO]- 237.07031 160.4
[M+CH3COO]- 251.08596 158.2
[M+Na-2H]- 213.04678 147.2
[M]+ 192.07156 140.6
[M]- 192.07266 140.6
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