CID 15957885

2-[3-(m-tolylmethyl)-2,4-dioxo-pyrimidin-1-yl]acetonitrile

Structural Information

Molecular Formula
C14H13N3O2
SMILES
CC1=CC(=CC=C1)CN2C(=O)C=CN(C2=O)CC#N
InChI
InChI=1S/C14H13N3O2/c1-11-3-2-4-12(9-11)10-17-13(18)5-7-16(8-6-15)14(17)19/h2-5,7,9H,8,10H2,1H3
InChIKey
QBMCCGFNHFERCU-UHFFFAOYSA-N
Compound name
2-[3-[(3-methylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

255.10077 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10805 156.3
[M+Na]+ 278.08999 168.3
[M-H]- 254.09349 159.4
[M+NH4]+ 273.13459 169.0
[M+K]+ 294.06393 162.9
[M+H-H2O]+ 238.09803 140.8
[M+HCOO]- 300.09897 174.7
[M+CH3COO]- 314.11462 206.5
[M+Na-2H]- 276.07544 160.6
[M]+ 255.10022 153.4
[M]- 255.10132 153.4
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.