CID 6480834

[1]benzothieno[2,3-d]pyrimidin-4-amine, n-[4-[1-(2,4-dinitrophenyl)-4,5-dihydro-5-(4-nitrophenyl)-1h-pyrazol-3-yl]phenyl]-5,6,7,8-tetrahydro-2-methyl-

Structural Information

Molecular Formula
C32H26N8O6S
SMILES
CC1=NC(=C2C3=C(CCCC3)SC2=N1)NC4=CC=C(C=C4)C5=NN(C(C5)C6=CC=C(C=C6)[N+](=O)[O-])C7=C(C=C(C=C7)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C32H26N8O6S/c1-18-33-31(30-24-4-2-3-5-29(24)47-32(30)34-18)35-21-10-6-19(7-11-21)25-17-27(20-8-12-22(13-9-20)38(41)42)37(36-25)26-15-14-23(39(43)44)16-28(26)40(45)46/h6-16,27H,2-5,17H2,1H3,(H,33,34,35)
InChIKey
FAJGRPVBAJAWJL-UHFFFAOYSA-N
Compound name
N-[4-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.1696 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.17688 240.8
[M+Na]+ 673.15882 236.7
[M-H]- 649.16232 251.8
[M+NH4]+ 668.20342 236.1
[M+K]+ 689.13276 219.3
[M+H-H2O]+ 633.16686 238.5
[M+HCOO]- 695.16780 250.3
[M+CH3COO]- 709.18345 251.0
[M+Na-2H]- 671.14427 248.4
[M]+ 650.16905 233.1
[M]- 650.17015 233.1
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

No patent data available for this compound.