CID 2308820

20061-46-5

Structural Information

Molecular Formula
C9H7NOS
SMILES
CC1=NC2=C(S1)C=CC(=C2)C=O
InChI
InChI=1S/C9H7NOS/c1-6-10-8-4-7(5-11)2-3-9(8)12-6/h2-5H,1H3
InChIKey
PONNYPGVGULWMI-UHFFFAOYSA-N
Compound name
2-methyl-1,3-benzothiazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

177.02484 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.03212 132.4
[M+Na]+ 200.01406 145.1
[M-H]- 176.01756 137.3
[M+NH4]+ 195.05866 155.6
[M+K]+ 215.98800 141.5
[M+H-H2O]+ 160.02210 127.2
[M+HCOO]- 222.02304 153.3
[M+CH3COO]- 236.03869 147.9
[M+Na-2H]- 197.99951 137.6
[M]+ 177.02429 137.9
[M]- 177.02539 137.9
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