CID 82402102

854059-90-8

Structural Information

Molecular Formula
C9H7NO2S
SMILES
COC1=CC2=C(C=C1)SC(=N2)C=O
InChI
InChI=1S/C9H7NO2S/c1-12-6-2-3-8-7(4-6)10-9(5-11)13-8/h2-5H,1H3
InChIKey
GJIVKSSGLJFDDL-UHFFFAOYSA-N
Compound name
5-methoxy-1,3-benzothiazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

193.01974 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 136.0
[M+Na]+ 216.00896 148.5
[M-H]- 192.01246 140.8
[M+NH4]+ 211.05356 158.4
[M+K]+ 231.98290 145.4
[M+H-H2O]+ 176.01700 130.6
[M+HCOO]- 238.01794 157.1
[M+CH3COO]- 252.03359 180.4
[M+Na-2H]- 213.99441 141.3
[M]+ 193.01919 142.9
[M]- 193.02029 142.9
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