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]+ 196.079076 140.1
[M+Na]+ 218.061018 149.9
[M-H]- 194.064524 143.7
[M+NH4]+ 213.105623 164.2
[M+K]+ 234.034958 147.0
[M+H-H2O]+ 178.069060 135.3
[M+HCOO]- 240.070001 156.2
[M+CH3COO]- 254.085651 181.8
[M+Na-2H]- 216.046466 143.3
[M]+ 195.07125142 142.0
[M]- 195.07234858 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.