CID 5387541

Nsc624447

Structural Information

Molecular Formula
C22H15N3O3S
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C22H15N3O3S/c26-21(16-6-2-1-3-7-16)23-19(14-15-10-12-17(13-11-15)25(27)28)22-24-18-8-4-5-9-20(18)29-22/h1-14H,(H,23,26)/b19-14-
InChIKey
GLJXGCZOWVQSRB-RGEXLXHISA-N
Compound name
N-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.0834 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.09068 192.1
[M+Na]+ 424.07262 197.1
[M-H]- 400.07612 201.5
[M+NH4]+ 419.11722 202.6
[M+K]+ 440.04656 186.5
[M+H-H2O]+ 384.08066 186.9
[M+HCOO]- 446.08160 211.0
[M+CH3COO]- 460.09725 214.6
[M+Na-2H]- 422.05807 196.5
[M]+ 401.08285 191.9
[M]- 401.08395 191.9
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.