CID 1181445

303092-89-9

Structural Information

Molecular Formula
C18H15N3O3S
SMILES
CC1=CC=C(C=C1)CC2=CN=C(S2)NC(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C18H15N3O3S/c1-12-6-8-13(9-7-12)10-14-11-19-18(25-14)20-17(22)15-4-2-3-5-16(15)21(23)24/h2-9,11H,10H2,1H3,(H,19,20,22)
InChIKey
WZOWRZYKCMYLAI-UHFFFAOYSA-N
Compound name
N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.0834 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09068 180.7
[M+Na]+ 376.07262 186.5
[M-H]- 352.07612 189.7
[M+NH4]+ 371.11722 192.9
[M+K]+ 392.04656 177.0
[M+H-H2O]+ 336.08066 176.0
[M+HCOO]- 398.08160 200.7
[M+CH3COO]- 412.09725 207.0
[M+Na-2H]- 374.05807 183.2
[M]+ 353.08285 180.6
[M]- 353.08395 180.6
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.