CID 5495966

N-{5-[(3,3-diphenylpropyl)amino]-1,3,4-thiadiazol-2-yl}-3-nitrobenzamide

Structural Information

Molecular Formula
C22H21N5O3S
SMILES
C=CC(=C)C(CCNC1=NN=C(S1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C22H21N5O3S/c1-3-15(2)19(16-8-5-4-6-9-16)12-13-23-21-25-26-22(31-21)24-20(28)17-10-7-11-18(14-17)27(29)30/h3-11,14,19H,1-2,12-13H2,(H,23,25)(H,24,26,28)
InChIKey
NHNJFPHHEBUXSC-UHFFFAOYSA-N
Compound name
N-[5-[(4-methylidene-3-phenylhex-5-enyl)amino]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.1365 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.14378 200.7
[M+Na]+ 458.12572 202.4
[M-H]- 434.12922 207.4
[M+NH4]+ 453.17032 207.0
[M+K]+ 474.09966 192.0
[M+H-H2O]+ 418.13376 194.4
[M+HCOO]- 480.13470 217.4
[M+CH3COO]- 494.15035 224.8
[M+Na-2H]- 456.11117 201.8
[M]+ 435.13595 198.6
[M]- 435.13705 198.6
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.