CID 103962

Naphtho[1,2-d]thiazole, 2-(methylthio)-

Structural Information

Molecular Formula
C12H9NS2
SMILES
CSC1=NC2=C(S1)C=CC3=CC=CC=C32
InChI
InChI=1S/C12H9NS2/c1-14-12-13-11-9-5-3-2-4-8(9)6-7-10(11)15-12/h2-7H,1H3
InChIKey
NCJSBVUUUHBCQS-UHFFFAOYSA-N
Compound name
2-methylsulfanylbenzo[e][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

231.01764 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.02492 143.4
[M+Na]+ 254.00686 156.7
[M-H]- 230.01036 148.7
[M+NH4]+ 249.05146 165.8
[M+K]+ 269.98080 151.0
[M+H-H2O]+ 214.01490 138.7
[M+HCOO]- 276.01584 157.6
[M+CH3COO]- 290.03149 157.7
[M+Na-2H]- 251.99231 148.4
[M]+ 231.01709 149.5
[M]- 231.01819 149.5
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