CID 23301518

4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde

Structural Information

Molecular Formula
C8H9NOS
SMILES
C1CCC2=C(C1)N=C(S2)C=O
InChI
InChI=1S/C8H9NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h5H,1-4H2
InChIKey
DKERWJOGOMSSOG-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

167.04048 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04776 132.3
[M+Na]+ 190.02970 141.4
[M-H]- 166.03320 135.7
[M+NH4]+ 185.07430 155.2
[M+K]+ 206.00364 138.8
[M+H-H2O]+ 150.03774 127.0
[M+HCOO]- 212.03868 149.2
[M+CH3COO]- 226.05433 146.1
[M+Na-2H]- 188.01515 135.8
[M]+ 167.03993 132.8
[M]- 167.04103 132.8
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