CID 45051097

853348-98-8

Structural Information

Molecular Formula
C17H16N3OS
SMILES
CC1=CC=CC=C1NC(=O)C[N+]2=CN=C(C=C2)C3=CC=CS3
InChI
InChI=1S/C17H15N3OS/c1-13-5-2-3-6-14(13)19-17(21)11-20-9-8-15(18-12-20)16-7-4-10-22-16/h2-10,12H,11H2,1H3/p+1
InChIKey
VRZBPXWRHSUOLW-UHFFFAOYSA-O
Compound name
N-(2-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1014 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10868 171.8
[M+Na]+ 333.09062 179.7
[M-H]- 309.09412 179.9
[M+NH4]+ 328.13522 185.4
[M+K]+ 349.06456 168.3
[M+H-H2O]+ 293.09866 165.2
[M+HCOO]- 355.09960 189.9
[M+CH3COO]- 369.11525 197.5
[M+Na-2H]- 331.07607 175.7
[M]+ 310.10085 172.2
[M]- 310.10195 172.2
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.