CID 5496023

Schembl7485285

Structural Information

Molecular Formula
C18H17N5O5S
SMILES
COC1=C(C=C(C=C1)CNC2=NN=C(S2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C18H17N5O5S/c1-27-14-7-6-11(8-15(14)28-2)10-19-17-21-22-18(29-17)20-16(24)12-4-3-5-13(9-12)23(25)26/h3-9H,10H2,1-2H3,(H,19,21)(H,20,22,24)
InChIKey
LQCGXKQSCXAKSI-UHFFFAOYSA-N
Compound name
N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

415.09503 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.10231 190.8
[M+Na]+ 438.08425 195.4
[M-H]- 414.08775 198.7
[M+NH4]+ 433.12885 198.5
[M+K]+ 454.05819 187.0
[M+H-H2O]+ 398.09229 184.8
[M+HCOO]- 460.09323 210.7
[M+CH3COO]- 474.10888 220.1
[M+Na-2H]- 436.06970 195.1
[M]+ 415.09448 193.2
[M]- 415.09558 193.2
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