CID 3084826

2-(2-chloropropenyl)-3-ethylnaphtho(1,2-d)thiazolium chloride

Structural Information

Molecular Formula
C16H15ClNS
SMILES
CC[N+]1=C(SC2=C1C3=CC=CC=C3C=C2)C=C(C)Cl
InChI
InChI=1S/C16H15ClNS/c1-3-18-15(10-11(2)17)19-14-9-8-12-6-4-5-7-13(12)16(14)18/h4-10H,3H2,1-2H3/q+1
InChIKey
VDPPKXQXUODNFJ-UHFFFAOYSA-N
Compound name
2-(2-chloroprop-1-enyl)-1-ethylbenzo[e][1,3]benzothiazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.06137 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06865 164.4
[M+Na]+ 311.05059 176.1
[M-H]- 287.05409 169.6
[M+NH4]+ 306.09519 184.6
[M+K]+ 327.02453 163.6
[M+H-H2O]+ 271.05863 161.7
[M+HCOO]- 333.05957 176.5
[M+CH3COO]- 347.07522 193.3
[M+Na-2H]- 309.03604 168.9
[M]+ 288.06082 169.9
[M]- 288.06192 169.9
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.