CID 6912105

Naphtho(1,2-d)thiazolium, 1-methyl-2-(2-(2-methyl-1h-indol-3-yl)-1-propenyl)-, salt with 4-methylbenzenesulfonic acid (1:1)

Structural Information

Molecular Formula
C24H21N2S
SMILES
CC1=C(C2=CC=CC=C2N1)/C(=C/C3=[N+](C4=C(S3)C=CC5=CC=CC=C54)C)/C
InChI
InChI=1S/C24H20N2S/c1-15(23-16(2)25-20-11-7-6-10-19(20)23)14-22-26(3)24-18-9-5-4-8-17(18)12-13-21(24)27-22/h4-14H,1-3H3/p+1
InChIKey
ZGQNWMATNYKDCO-UHFFFAOYSA-O
Compound name
1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.14255 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.14983 192.6
[M+Na]+ 392.13177 204.9
[M-H]- 368.13527 200.4
[M+NH4]+ 387.17637 209.4
[M+K]+ 408.10571 190.6
[M+H-H2O]+ 352.13981 188.2
[M+HCOO]- 414.14075 207.2
[M+CH3COO]- 428.15640 203.4
[M+Na-2H]- 390.11722 194.6
[M]+ 369.14200 197.1
[M]- 369.14310 197.1
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

No patent data available for this compound.