CID 4586807

1-(2-(2-nitrophenyl)-2-oxoethyl)-4-(2-thienyl)pyrimidin-1-ium bromide

Structural Information

Molecular Formula
C16H12N3O3S
SMILES
C1=CC=C(C(=C1)C(=O)C[N+]2=CN=C(C=C2)C3=CC=CS3)[N+](=O)[O-]
InChI
InChI=1S/C16H12N3O3S/c20-15(12-4-1-2-5-14(12)19(21)22)10-18-8-7-13(17-11-18)16-6-3-9-23-16/h1-9,11H,10H2/q+1
InChIKey
YLFANRUCKZIPAB-UHFFFAOYSA-N
Compound name
1-(2-nitrophenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.05994 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06722 175.9
[M+Na]+ 349.04916 182.0
[M-H]- 325.05266 183.8
[M+NH4]+ 344.09376 187.2
[M+K]+ 365.02310 167.5
[M+H-H2O]+ 309.05720 173.3
[M+HCOO]- 371.05814 193.6
[M+CH3COO]- 385.07379 192.4
[M+Na-2H]- 347.03461 181.3
[M]+ 326.05939 174.1
[M]- 326.06049 174.1
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.