CID 3004026

Nsc623039

Structural Information

Molecular Formula
C26H22N4OS2
SMILES
CC1=C(C(=CC=C1)C)NC(=O)C2=NC(=S)NC(C2C3=NC4=CC=CC=C4S3)C5=CC=CC=C5
InChI
InChI=1S/C26H22N4OS2/c1-15-9-8-10-16(2)21(15)28-24(31)23-20(25-27-18-13-6-7-14-19(18)33-25)22(29-26(32)30-23)17-11-4-3-5-12-17/h3-14,20,22H,1-2H3,(H,28,31)(H,29,32)
InChIKey
SPWXIQKUXMNZHY-UHFFFAOYSA-N
Compound name
5-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-6-phenyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.1235 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.13078 208.5
[M+Na]+ 493.11272 218.1
[M-H]- 469.11622 217.1
[M+NH4]+ 488.15732 215.5
[M+K]+ 509.08666 207.3
[M+H-H2O]+ 453.12076 199.6
[M+HCOO]- 515.12170 216.2
[M+CH3COO]- 529.13735 216.0
[M+Na-2H]- 491.09817 206.9
[M]+ 470.12295 209.3
[M]- 470.12405 209.3
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.