CID 3728905

2,5,7-trimethyl-1,3-benzothiazole

Structural Information

Molecular Formula
C10H11NS
SMILES
CC1=CC(=C2C(=C1)N=C(S2)C)C
InChI
InChI=1S/C10H11NS/c1-6-4-7(2)10-9(5-6)11-8(3)12-10/h4-5H,1-3H3
InChIKey
RAXRNJIUSJAKMT-UHFFFAOYSA-N
Compound name
2,5,7-trimethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

177.06122 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.068496 133.6
[M+Na]+ 200.050438 146.6
[M-H]- 176.053944 138.6
[M+NH4]+ 195.095043 157.3
[M+K]+ 216.024378 142.9
[M+H-H2O]+ 160.058480 128.6
[M+HCOO]- 222.059421 153.7
[M+CH3COO]- 236.075071 149.1
[M+Na-2H]- 198.035886 137.5
[M]+ 177.06067142 139.1
[M]- 177.06176858 139.1
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