CID 16227963

5-cyano-5-(1,3-dimethyl-2,3-dihydro-1h-1,3-benzodiazol-2-ylidene)-4-oxopentanoic acid

Structural Information

Molecular Formula
C15H15N3O3
SMILES
CN1C2=CC=CC=C2N(C1=C(C#N)C(=O)CCC(=O)O)C
InChI
InChI=1S/C15H15N3O3/c1-17-11-5-3-4-6-12(11)18(2)15(17)10(9-16)13(19)7-8-14(20)21/h3-6H,7-8H2,1-2H3,(H,20,21)
InChIKey
XWUUPELPPUWKPW-UHFFFAOYSA-N
Compound name
5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.11133 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11861 166.0
[M+Na]+ 308.10055 175.0
[M+NH4]+ 303.14515 167.6
[M+K]+ 324.07449 169.4
[M-H]- 284.10405 157.1
[M+Na-2H]- 306.08600 164.7
[M]+ 285.11078 163.5
[M]- 285.11188 163.5
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.