CID 7084

Tolonium

Structural Information

Molecular Formula
C15H16N3S
SMILES
CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2
InChI
InChI=1S/C15H15N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8,16H,1-3H3/p+1
InChIKey
KZEUBCUXBNEMSQ-UHFFFAOYSA-O
Compound name
(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1984
References

35232
Patents

270.1065 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11378 156.5
[M+Na]+ 293.09572 166.4
[M-H]- 269.09922 162.3
[M+NH4]+ 288.14032 174.4
[M+K]+ 309.06966 155.5
[M+H-H2O]+ 253.10376 151.8
[M+HCOO]- 315.10470 173.9
[M+CH3COO]- 329.12035 199.6
[M+Na-2H]- 291.08117 164.4
[M]+ 270.10595 157.2
[M]- 270.10705 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe