CID 3074871

4,5,6,7-tetrahydro-5-(chloromethyl)-6,7-diphenylisoxazolo(4,5-d)pyrimidine-3-carboxamide

Structural Information

Molecular Formula
C19H17ClN4O2
SMILES
C1=CC=C(C=C1)C2C3=C(C(=NO3)C(=O)N)NC(N2C4=CC=CC=C4)CCl
InChI
InChI=1S/C19H17ClN4O2/c20-11-14-22-15-16(19(21)25)23-26-18(15)17(12-7-3-1-4-8-12)24(14)13-9-5-2-6-10-13/h1-10,14,17,22H,11H2,(H2,21,25)
InChIKey
PRTNGIUCSPNITQ-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-6,7-diphenyl-5,7-dihydro-4H-[1,2]oxazolo[4,5-d]pyrimidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.104 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11128 186.7
[M+Na]+ 391.09322 194.6
[M-H]- 367.09672 192.1
[M+NH4]+ 386.13782 195.5
[M+K]+ 407.06716 187.7
[M+H-H2O]+ 351.10126 176.3
[M+HCOO]- 413.10220 197.1
[M+CH3COO]- 427.11785 195.3
[M+Na-2H]- 389.07867 187.6
[M]+ 368.10345 185.7
[M]- 368.10455 185.7
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

No patent data available for this compound.