CID 64400562

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

Structural Information

Molecular Formula
C10H13NOS
SMILES
CC1(CCC2=C(C1)SC(=N2)C=O)C
InChI
InChI=1S/C10H13NOS/c1-10(2)4-3-7-8(5-10)13-9(6-12)11-7/h6H,3-5H2,1-2H3
InChIKey
LSYLNLXNKTVDQH-UHFFFAOYSA-N
Compound name
6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.0718 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.07908 140.1
[M+Na]+ 218.06102 149.9
[M-H]- 194.06452 143.7
[M+NH4]+ 213.10562 164.2
[M+K]+ 234.03496 147.0
[M+H-H2O]+ 178.06906 135.3
[M+HCOO]- 240.07000 156.2
[M+CH3COO]- 254.08565 181.8
[M+Na-2H]- 216.04647 143.3
[M]+ 195.07125 142.0
[M]- 195.07235 142.0
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

No patent data available for this compound.