CID 21665657

123470-16-6

Structural Information

Molecular Formula
C9H11NS
SMILES
C1C(C2=CC=CC=C2CS1)N
InChI
InChI=1S/C9H11NS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2
InChIKey
KXDJNGZVNLZVDB-UHFFFAOYSA-N
Compound name
3,4-dihydro-1H-isothiochromen-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

165.06122 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06850 129.8
[M+Na]+ 188.05044 137.1
[M-H]- 164.05394 133.7
[M+NH4]+ 183.09504 151.7
[M+K]+ 204.02438 133.6
[M+H-H2O]+ 148.05848 124.5
[M+HCOO]- 210.05942 146.7
[M+CH3COO]- 224.07507 143.0
[M+Na-2H]- 186.03589 135.2
[M]+ 165.06067 126.8
[M]- 165.06177 126.8
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

patents stripe