CID 456997

5-chloro-2-(imidazolylnaphthylmethyl)thiophene nitrate

Structural Information

Molecular Formula
C18H13ClN2S
SMILES
C1=CC=C2C(=C1)C=CC=C2C(C3=CC=C(S3)Cl)N4C=CN=C4
InChI
InChI=1S/C18H13ClN2S/c19-17-9-8-16(22-17)18(21-11-10-20-12-21)15-7-3-5-13-4-1-2-6-14(13)15/h1-12,18H
InChIKey
IJAZCXKCBAFFLM-UHFFFAOYSA-N
Compound name
1-[(5-chlorothiophen-2-yl)-naphthalen-1-ylmethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0488 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.05608 174.2
[M+Na]+ 347.03802 186.2
[M-H]- 323.04152 183.8
[M+NH4]+ 342.08262 192.0
[M+K]+ 363.01196 179.0
[M+H-H2O]+ 307.04606 166.7
[M+HCOO]- 369.04700 188.6
[M+CH3COO]- 383.06265 186.7
[M+Na-2H]- 345.02347 174.4
[M]+ 324.04825 180.1
[M]- 324.04935 180.1
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.