CID 4285597

2-methyl-1,3-benzothiazole-6-carbaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

177.02484 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.032116 132.4
[M+Na]+ 200.014058 145.1
[M-H]- 176.017564 137.3
[M+NH4]+ 195.058663 155.6
[M+K]+ 215.987998 141.5
[M+H-H2O]+ 160.022100 127.2
[M+HCOO]- 222.023041 153.3
[M+CH3COO]- 236.038691 147.9
[M+Na-2H]- 197.999506 137.6
[M]+ 177.02429142 137.9
[M]- 177.02538858 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