CID 9690018

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

Structural Information

Molecular Formula
C23H19BrN4OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)/N=C/C4=CC=C(C=C4)Br)NC5=CC=CC=C5
InChI
InChI=1S/C23H19BrN4OS/c24-16-12-10-15(11-13-16)14-25-28-22(29)20-18-8-4-5-9-19(18)30-21(20)27-23(28)26-17-6-2-1-3-7-17/h1-3,6-7,10-14H,4-5,8-9H2,(H,26,27)/b25-14+
InChIKey
VVCPJXWTYFRJPC-AFUMVMLFSA-N
Compound name
2-anilino-3-[(E)-(4-bromophenyl)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

478.0463 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.05358 195.5
[M+Na]+ 501.03552 207.5
[M-H]- 477.03902 208.0
[M+NH4]+ 496.08012 209.1
[M+K]+ 517.00946 193.2
[M+H-H2O]+ 461.04356 192.6
[M+HCOO]- 523.04450 211.5
[M+CH3COO]- 537.06015 207.1
[M+Na-2H]- 499.02097 200.9
[M]+ 478.04575 216.1
[M]- 478.04685 216.1
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.