CID 94080

64415-17-4

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 143.5
[M+Na]+ 237.05827 156.3
[M-H]- 213.06177 149.6
[M+NH4]+ 232.10287 166.2
[M+K]+ 253.03221 145.9
[M+H-H2O]+ 197.06631 140.7
[M+HCOO]- 259.06725 162.3
[M+CH3COO]- 273.08290 181.6
[M+Na-2H]- 235.04372 151.3
[M]+ 214.06850 147.6
[M]- 214.06960 147.6
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