CID 23301518

884504-72-7

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

24
Patents

167.04048 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.047756 132.3
[M+Na]+ 190.029698 141.4
[M-H]- 166.033204 135.7
[M+NH4]+ 185.074303 155.2
[M+K]+ 206.003638 138.8
[M+H-H2O]+ 150.037740 127.0
[M+HCOO]- 212.038681 149.2
[M+CH3COO]- 226.054331 146.1
[M+Na-2H]- 188.015146 135.8
[M]+ 167.03993142 132.8
[M]- 167.04102858 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