CID 9690019

[1]benzothieno[2,3-d]pyrimidin-4(3h)-one, 5,6,7,8-tetrahydro-3-[[(1e)-(4-nitrophenyl)methylene]amino]-2-(phenylamino)-

Structural Information

Molecular Formula
C23H19N5O3S
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)/N=C/C4=CC=C(C=C4)[N+](=O)[O-])NC5=CC=CC=C5
InChI
InChI=1S/C23H19N5O3S/c29-22-20-18-8-4-5-9-19(18)32-21(20)26-23(25-16-6-2-1-3-7-16)27(22)24-14-15-10-12-17(13-11-15)28(30)31/h1-3,6-7,10-14H,4-5,8-9H2,(H,25,26)/b24-14+
InChIKey
RJWUVOCGHPHITD-ZVHZXABRSA-N
Compound name
2-anilino-3-[(E)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.12085 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.12813 198.4
[M+Na]+ 468.11007 204.3
[M-H]- 444.11357 208.4
[M+NH4]+ 463.15467 207.3
[M+K]+ 484.08401 193.1
[M+H-H2O]+ 428.11811 191.7
[M+HCOO]- 490.11905 216.6
[M+CH3COO]- 504.13470 229.0
[M+Na-2H]- 466.09552 205.5
[M]+ 445.12030 198.3
[M]- 445.12140 198.3
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.