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

23
Patents

177.06122 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06850 133.6
[M+Na]+ 200.05044 146.6
[M-H]- 176.05394 138.6
[M+NH4]+ 195.09504 157.3
[M+K]+ 216.02438 142.9
[M+H-H2O]+ 160.05848 128.6
[M+HCOO]- 222.05942 153.7
[M+CH3COO]- 236.07507 149.1
[M+Na-2H]- 198.03589 137.5
[M]+ 177.06067 139.1
[M]- 177.06177 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