CID 81408

6957-25-1

Structural Information

Molecular Formula
C12H9NS
SMILES
CC1=NC2=CC3=CC=CC=C3C=C2S1
InChI
InChI=1S/C12H9NS/c1-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14-8/h2-7H,1H3
InChIKey
VEDVLCBGJDVXTE-UHFFFAOYSA-N
Compound name
2-methylbenzo[f][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

18
Patents

199.04558 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.05286 138.2
[M+Na]+ 222.03480 151.1
[M-H]- 198.03830 143.9
[M+NH4]+ 217.07940 161.6
[M+K]+ 238.00874 146.2
[M+H-H2O]+ 182.04284 132.8
[M+HCOO]- 244.04378 157.8
[M+CH3COO]- 258.05943 153.3
[M+Na-2H]- 220.02025 145.0
[M]+ 199.04503 143.1
[M]- 199.04613 143.1
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