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 167.2
[M+Na]+ 308.10055 176.1
[M-H]- 284.10405 166.8
[M+NH4]+ 303.14515 180.5
[M+K]+ 324.07449 171.2
[M+H-H2O]+ 268.10859 153.2
[M+HCOO]- 330.10953 179.8
[M+CH3COO]- 344.12518 210.5
[M+Na-2H]- 306.08600 165.8
[M]+ 285.11078 162.3
[M]- 285.11188 162.3
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.