CID 699474

1,3-dioxolo(4,5-f)benzothiazole, 6-methyl-

Structural Information

Molecular Formula
C9H7NO2S
SMILES
CC1=NC2=CC3=C(C=C2S1)OCO3
InChI
InChI=1S/C9H7NO2S/c1-5-10-6-2-7-8(12-4-11-7)3-9(6)13-5/h2-3H,4H2,1H3
InChIKey
DYHNUNYGLLPGKS-UHFFFAOYSA-N
Compound name
6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

14
Patents

193.01974 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 134.4
[M+Na]+ 216.00896 147.6
[M-H]- 192.01246 141.6
[M+NH4]+ 211.05356 157.3
[M+K]+ 231.98290 147.3
[M+H-H2O]+ 176.01700 131.0
[M+HCOO]- 238.01794 153.2
[M+CH3COO]- 252.03359 150.4
[M+Na-2H]- 213.99441 140.3
[M]+ 193.01919 141.7
[M]- 193.02029 141.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe