CID 24832019

2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium

Structural Information

Molecular Formula
C16H17N2OS
SMILES
C[N+]1=C(SC2=C1C=CC(=C2)O)C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1
InChIKey
NOVJJPLRUMZSDK-UHFFFAOYSA-O
Compound name
2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

285.10617 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11345 164.1
[M+Na]+ 308.09539 174.7
[M-H]- 284.09889 172.2
[M+NH4]+ 303.13999 182.1
[M+K]+ 324.06933 164.3
[M+H-H2O]+ 268.10343 159.7
[M+HCOO]- 330.10437 183.3
[M+CH3COO]- 344.12002 197.1
[M+Na-2H]- 306.08084 168.8
[M]+ 285.10562 168.1
[M]- 285.10672 168.1
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