CID 110060

Einecs 269-838-4

Structural Information

Molecular Formula
C16H17N2S
SMILES
C[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C16H17N2S/c1-17(2)13-10-8-12(9-11-13)16-18(3)14-6-4-5-7-15(14)19-16/h4-11H,1-3H3/q+1
InChIKey
WBRPALKQWDSAPL-UHFFFAOYSA-N
Compound name
N,N-dimethyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

269.11124 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11852 160.7
[M+Na]+ 292.10046 171.2
[M-H]- 268.10396 170.0
[M+NH4]+ 287.14506 180.0
[M+K]+ 308.07440 161.2
[M+H-H2O]+ 252.10850 155.9
[M+HCOO]- 314.10944 181.4
[M+CH3COO]- 328.12509 196.7
[M+Na-2H]- 290.08591 166.2
[M]+ 269.11069 164.8
[M]- 269.11179 164.8
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