CID 16226705

863669-61-8

Structural Information

Molecular Formula
C16H18N2O4
SMILES
CCCCN1C(=O)C2=CC=CC=C2N3C1(CCC3=O)C(=O)O
InChI
InChI=1S/C16H18N2O4/c1-2-3-10-17-14(20)11-6-4-5-7-12(11)18-13(19)8-9-16(17,18)15(21)22/h4-7H,2-3,8-10H2,1H3,(H,21,22)
InChIKey
HSFOCLWWAFICIJ-UHFFFAOYSA-N
Compound name
4-butyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.12665 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.133926 169.1
[M+Na]+ 325.115868 177.4
[M-H]- 301.119374 170.3
[M+NH4]+ 320.160473 186.7
[M+K]+ 341.089808 173.1
[M+H-H2O]+ 285.123910 162.2
[M+HCOO]- 347.124851 183.4
[M+CH3COO]- 361.140501 202.5
[M+Na-2H]- 323.101316 171.2
[M]+ 302.12610142 169.6
[M]- 302.12719858 169.6
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.