CID 94080

2,3-dimethylnaphtho[1,2-d]thiazolium methylsulfate

Structural Information

Molecular Formula
C13H12NS
SMILES
CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)C
InChI
InChI=1S/C13H12NS/c1-9-14(2)13-11-6-4-3-5-10(11)7-8-12(13)15-9/h3-8H,1-2H3/q+1
InChIKey
MQFVWWGIAINZAB-UHFFFAOYSA-N
Compound name
1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

214.06905 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.07633 139.5
[M+Na]+ 237.05827 158.0
[M+NH4]+ 232.10287 152.2
[M+K]+ 253.03221 149.4
[M-H]- 213.06177 145.8
[M+Na-2H]- 235.04372 148.6
[M]+ 214.06850 145.1
[M]- 214.06960 145.1
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