CID 3063317

Brn 6002983

Structural Information

Molecular Formula
C21H15N3OS2
SMILES
C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)NCN4C5=CC=CC=C5SC4=S
InChI
InChI=1S/C21H15N3OS2/c26-21-24(17-6-2-4-8-19(17)27-21)13-22-15-11-9-14(10-12-15)20-23-16-5-1-3-7-18(16)25-20/h1-12,22H,13H2
InChIKey
NXDXZCKLGNBCPE-UHFFFAOYSA-N
Compound name
3-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]-1,3-benzothiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.06564 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.07292 186.5
[M+Na]+ 412.05486 201.4
[M-H]- 388.05836 198.4
[M+NH4]+ 407.09946 201.4
[M+K]+ 428.02880 194.0
[M+H-H2O]+ 372.06290 180.7
[M+HCOO]- 434.06384 202.7
[M+CH3COO]- 448.07949 199.0
[M+Na-2H]- 410.04031 189.6
[M]+ 389.06509 194.9
[M]- 389.06619 194.9
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

No patent data available for this compound.