CID 80321

3-methyl-1,2-benzisothiazole

Structural Information

Molecular Formula
C8H7NS
SMILES
CC1=NSC2=CC=CC=C12
InChI
InChI=1S/C8H7NS/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3
InChIKey
DAEGDNYLKMKZRG-UHFFFAOYSA-N
Compound name
3-methyl-1,2-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1453
Patents

149.02992 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.03720 125.0
[M+Na]+ 172.01914 137.3
[M-H]- 148.02264 129.7
[M+NH4]+ 167.06374 149.3
[M+K]+ 187.99308 134.1
[M+H-H2O]+ 132.02718 120.0
[M+HCOO]- 194.02812 145.9
[M+CH3COO]- 208.04377 140.8
[M+Na-2H]- 170.00459 131.4
[M]+ 149.02937 129.2
[M]- 149.03047 129.2
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