CID 5496025

Schembl7481623

Structural Information

Molecular Formula
C16H11Cl2N5O3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=NN=C(S2)NCC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H11Cl2N5O3S/c17-12-5-4-9(6-13(12)18)8-19-15-21-22-16(27-15)20-14(24)10-2-1-3-11(7-10)23(25)26/h1-7H,8H2,(H,19,21)(H,20,22,24)
InChIKey
CMKNNEWKQAMBHN-UHFFFAOYSA-N
Compound name
N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

422.99597 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.00325 191.2
[M+Na]+ 445.98519 197.5
[M-H]- 421.98869 198.1
[M+NH4]+ 441.02979 200.1
[M+K]+ 461.95913 186.7
[M+H-H2O]+ 405.99323 187.2
[M+HCOO]- 467.99417 201.6
[M+CH3COO]- 482.00982 217.4
[M+Na-2H]- 443.97064 193.8
[M]+ 422.99542 193.9
[M]- 422.99652 193.9
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