CID 1068400

303790-87-6

Structural Information

Molecular Formula

C₂₁H₁₅N₃O₃S

SMILES

CC1=CC2=C(C=C1)SC(=N2)C3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H15N3O3S/c1-13-2-11-19-18(12-13)23-21(28-19)15-3-7-16(8-4-15)22-20(25)14-5-9-17(10-6-14)24(26)27/h2-12H,1H3,(H,22,25)

InChIKey

CLQUMCZPDMYYOZ-UHFFFAOYSA-N

Compound name

N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 389.0834 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	390.090676	189.1
[M+Na]+	412.072618	196.2
[M-H]-	388.076124	199.3
[M+NH4]+	407.117223	200.7
[M+K]+	428.046558	185.8
[M+H-H2O]+	372.080660	184.1
[M+HCOO]-	434.081601	209.0
[M+CH3COO]-	448.097251	214.7
[M+Na-2H]-	410.058066	193.6
[M]+	389.08285142	190.6
[M]-	389.08394858	190.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe