CID 1068400

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

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.09068 189.1
[M+Na]+ 412.07262 196.2
[M-H]- 388.07612 199.3
[M+NH4]+ 407.11722 200.7
[M+K]+ 428.04656 185.8
[M+H-H2O]+ 372.08066 184.1
[M+HCOO]- 434.08160 209.0
[M+CH3COO]- 448.09725 214.7
[M+Na-2H]- 410.05807 193.6
[M]+ 389.08285 190.6
[M]- 389.08395 190.6
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

patents stripe