CID 117610

4-(2-benzothiazol-2-ylthio)aniline

Structural Information

Molecular Formula
C13H10N2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SC3=CC=C(C=C3)N
InChI
InChI=1S/C13H10N2S2/c14-9-5-7-10(8-6-9)16-13-15-11-3-1-2-4-12(11)17-13/h1-8H,14H2
InChIKey
PZVWKCGKIADPAU-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-ylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

179
Patents

258.02853 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.03581 150.8
[M+Na]+ 281.01775 162.9
[M-H]- 257.02125 157.6
[M+NH4]+ 276.06235 170.2
[M+K]+ 296.99169 155.9
[M+H-H2O]+ 241.02579 144.9
[M+HCOO]- 303.02673 166.5
[M+CH3COO]- 317.04238 164.1
[M+Na-2H]- 279.00320 154.4
[M]+ 258.02798 154.0
[M]- 258.02908 154.0
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