CID 55156248

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

Structural Information

Molecular Formula
C14H13NOS
SMILES
C1CC2=C(CC1C3=CC=CC=C3)SC(=N2)C=O
InChI
InChI=1S/C14H13NOS/c16-9-14-15-12-7-6-11(8-13(12)17-14)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2
InChIKey
RUNFJNHZWZROBA-UHFFFAOYSA-N
Compound name
6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.0718 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.07908 152.9
[M+Na]+ 266.06102 161.7
[M-H]- 242.06452 159.4
[M+NH4]+ 261.10562 172.6
[M+K]+ 282.03496 156.9
[M+H-H2O]+ 226.06906 146.1
[M+HCOO]- 288.07000 169.4
[M+CH3COO]- 302.08565 165.5
[M+Na-2H]- 264.04647 155.0
[M]+ 243.07125 153.4
[M]- 243.07235 153.4
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.