CID 477319

3-(2,6-dichloro-phenyl)-4-(2-nitro-benzyloxy)-[1,2,5]thiadiazole

Structural Information

Molecular Formula
C15H9Cl2N3O3S
SMILES
C1=CC=C(C(=C1)COC2=NSN=C2C3=C(C=CC=C3Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H9Cl2N3O3S/c16-10-5-3-6-11(17)13(10)14-15(19-24-18-14)23-8-9-4-1-2-7-12(9)20(21)22/h1-7H,8H2
InChIKey
YWEHEZAFMDMOKY-UHFFFAOYSA-N
Compound name
3-(2,6-dichlorophenyl)-4-[(2-nitrophenyl)methoxy]-1,2,5-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.97418 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.98146 182.7
[M+Na]+ 403.96340 191.6
[M-H]- 379.96690 189.9
[M+NH4]+ 399.00800 194.3
[M+K]+ 419.93734 181.2
[M+H-H2O]+ 363.97144 179.1
[M+HCOO]- 425.97238 192.3
[M+CH3COO]- 439.98803 205.9
[M+Na-2H]- 401.94885 184.6
[M]+ 380.97363 187.5
[M]- 380.97473 187.5
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.