CID 13490974

4-(3-dimethylaminopropylthio)-2-(4-methylphenyl)-5h(1)benzopyrano(2,3-d)pyrimidine

Structural Information

Molecular Formula
C23H25N3OS
SMILES
CC1=CC=C(C=C1)C2=NC3=C(CC4=CC=CC=C4O3)C(=N2)SCCCN(C)C
InChI
InChI=1S/C23H25N3OS/c1-16-9-11-17(12-10-16)21-24-22-19(15-18-7-4-5-8-20(18)27-22)23(25-21)28-14-6-13-26(2)3/h4-5,7-12H,6,13-15H2,1-3H3
InChIKey
ISPBQSUEQIRJAG-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

391.17184 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.179116 194.5
[M+Na]+ 414.161058 202.2
[M-H]- 390.164564 201.4
[M+NH4]+ 409.205663 204.9
[M+K]+ 430.134998 196.9
[M+H-H2O]+ 374.169100 183.7
[M+HCOO]- 436.170041 207.1
[M+CH3COO]- 450.185691 203.6
[M+Na-2H]- 412.146506 198.2
[M]+ 391.17129142 199.7
[M]- 391.17238858 199.7
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

patents stripe