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]+ 244.079076 152.9
[M+Na]+ 266.061018 161.7
[M-H]- 242.064524 159.4
[M+NH4]+ 261.105623 172.6
[M+K]+ 282.034958 156.9
[M+H-H2O]+ 226.069060 146.1
[M+HCOO]- 288.070001 169.4
[M+CH3COO]- 302.085651 165.5
[M+Na-2H]- 264.046466 155.0
[M]+ 243.07125142 153.4
[M]- 243.07234858 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.