CID 135980345

115787-67-2

Structural Information

Molecular Formula
C11H9N5O3S
SMILES
C1=CSC=C1CC(C#N)C2=C(C(=O)NC(=N2)N)[N+](=O)[O-]
InChI
InChI=1S/C11H9N5O3S/c12-4-7(3-6-1-2-20-5-6)8-9(16(18)19)10(17)15-11(13)14-8/h1-2,5,7H,3H2,(H3,13,14,15,17)
InChIKey
KZCXUJYOMDAJJN-UHFFFAOYSA-N
Compound name
2-(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-3-thiophen-3-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

291.0426 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.049876 170.7
[M+Na]+ 314.031818 179.2
[M-H]- 290.035324 172.6
[M+NH4]+ 309.076423 181.7
[M+K]+ 330.005758 170.8
[M+H-H2O]+ 274.039860 159.7
[M+HCOO]- 336.040801 184.2
[M+CH3COO]- 350.056451 202.7
[M+Na-2H]- 312.017266 171.8
[M]+ 291.04205142 162.9
[M]- 291.04314858 162.9
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

patents stripe