CID 6478937

3-nitro-n-{5-[(4-phenylbutyl)amino]-1,3,4-thiadiazol-2-yl}benzamide

Structural Information

Molecular Formula
C18H21N5O3S
SMILES
C/C(=C\C=C)/CCCCNC1=NN=C(S1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H21N5O3S/c1-3-7-13(2)8-4-5-11-19-17-21-22-18(27-17)20-16(24)14-9-6-10-15(12-14)23(25)26/h3,6-7,9-10,12H,1,4-5,8,11H2,2H3,(H,19,21)(H,20,22,24)/b13-7+
InChIKey
DJKHTPPVQGUBEY-NTUHNPAUSA-N
Compound name
N-[5-[[(5E)-5-methylocta-5,7-dienyl]amino]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1365 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.14378 190.2
[M+Na]+ 410.12572 193.2
[M-H]- 386.12922 193.9
[M+NH4]+ 405.17032 199.3
[M+K]+ 426.09966 183.3
[M+H-H2O]+ 370.13376 184.8
[M+HCOO]- 432.13470 207.9
[M+CH3COO]- 446.15035 215.6
[M+Na-2H]- 408.11117 191.3
[M]+ 387.13595 189.6
[M]- 387.13705 189.6
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.