CID 6476249

(e)-4-(methyl[?]yl)-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C19H20N2O3
SMILES
CC1=CC2=C(C=C1)N3CCN(C4C3=C2CCC4)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C19H20N2O3/c1-12-5-6-15-14(11-12)13-3-2-4-16-19(13)21(15)10-9-20(16)17(22)7-8-18(23)24/h5-8,11,16H,2-4,9-10H2,1H3,(H,23,24)/b8-7+
InChIKey
KMDWCBZFHBDAQR-BQYQJAHWSA-N
Compound name
(E)-4-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1474 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.15468 176.8
[M+Na]+ 347.13662 183.6
[M-H]- 323.14012 177.8
[M+NH4]+ 342.18122 192.5
[M+K]+ 363.11056 177.9
[M+H-H2O]+ 307.14466 168.9
[M+HCOO]- 369.14560 188.5
[M+CH3COO]- 383.16125 185.8
[M+Na-2H]- 345.12207 177.8
[M]+ 324.14685 176.1
[M]- 324.14795 176.1
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.