CID 379754

Nsc664726

Structural Information

Molecular Formula
C11H11N5O3
SMILES
CC1=C(C(=O)N(N1)C2=NC=C(C(=O)N2)C#N)CCO
InChI
InChI=1S/C11H11N5O3/c1-6-8(2-3-17)10(19)16(15-6)11-13-5-7(4-12)9(18)14-11/h5,15,17H,2-3H2,1H3,(H,13,14,18)
InChIKey
DZWFSJJETCGGST-UHFFFAOYSA-N
Compound name
2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.08618 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.09346 156.5
[M+Na]+ 284.07540 167.8
[M-H]- 260.07890 153.8
[M+NH4]+ 279.12000 166.0
[M+K]+ 300.04934 162.4
[M+H-H2O]+ 244.08344 140.8
[M+HCOO]- 306.08438 169.8
[M+CH3COO]- 320.10003 200.3
[M+Na-2H]- 282.06085 157.6
[M]+ 261.08563 150.6
[M]- 261.08673 150.6
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.