CID 3683919

4-[(1,3-benzothiazol-2-yl)methyl]aniline

Structural Information

Molecular Formula
C14H12N2S
SMILES
C1=CC=C2C(=C1)N=C(S2)CC3=CC=C(C=C3)N
InChI
InChI=1S/C14H12N2S/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9,15H2
InChIKey
GUUPKXREMJGASF-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

35
Patents

240.07211 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07939 150.2
[M+Na]+ 263.06133 161.3
[M-H]- 239.06483 157.2
[M+NH4]+ 258.10593 169.9
[M+K]+ 279.03527 155.2
[M+H-H2O]+ 223.06937 143.3
[M+HCOO]- 285.07031 171.0
[M+CH3COO]- 299.08596 163.8
[M+Na-2H]- 261.04678 155.0
[M]+ 240.07156 152.6
[M]- 240.07266 152.6
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