CID 1116000

303092-92-4

Structural Information

Molecular Formula
C18H15N3O4S
SMILES
COC1=CC=C(C=C1)CC2=CN=C(S2)NC(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C18H15N3O4S/c1-25-13-8-6-12(7-9-13)10-14-11-19-18(26-14)20-17(22)15-4-2-3-5-16(15)21(23)24/h2-9,11H,10H2,1H3,(H,19,20,22)
InChIKey
FKZBYFCTDREYMV-UHFFFAOYSA-N
Compound name
N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.07834 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.085616 183.8
[M+Na]+ 392.067558 189.2
[M-H]- 368.071064 192.8
[M+NH4]+ 387.112163 195.2
[M+K]+ 408.041498 180.4
[M+H-H2O]+ 352.075600 178.9
[M+HCOO]- 414.076541 204.0
[M+CH3COO]- 428.092191 209.1
[M+Na-2H]- 390.053006 186.7
[M]+ 369.07779142 185.0
[M]- 369.07888858 185.0
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.