CID 382823

Nsc670558

Structural Information

Molecular Formula
C17H13N2O
SMILES
CC1=CC=C(C=C1)C2=NC3=[N+](C=C2)C4=CC=CC=C4O3
InChI
InChI=1S/C17H13N2O/c1-12-6-8-13(9-7-12)14-10-11-19-15-4-2-3-5-16(15)20-17(19)18-14/h2-11H,1H3/q+1
InChIKey
RLNLAKFPDDZELV-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzoxazol-5-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.10278 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.11006 160.7
[M+Na]+ 284.09200 172.3
[M-H]- 260.09550 168.5
[M+NH4]+ 279.13660 177.1
[M+K]+ 300.06594 161.9
[M+H-H2O]+ 244.10004 154.4
[M+HCOO]- 306.10098 181.9
[M+CH3COO]- 320.11663 173.7
[M+Na-2H]- 282.07745 171.4
[M]+ 261.10223 163.4
[M]- 261.10333 163.4
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.