CID 483871

2-ethylthio-5-(3-nitrophenyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C10H9N3O2S2
SMILES
CCSC1=NN=C(S1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O2S2/c1-2-16-10-12-11-9(17-10)7-4-3-5-8(6-7)13(14)15/h3-6H,2H2,1H3
InChIKey
XMVHRHIOQZGURC-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-5-(3-nitrophenyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.0136 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.020876 153.2
[M+Na]+ 290.002818 162.1
[M-H]- 266.006324 158.1
[M+NH4]+ 285.047423 168.9
[M+K]+ 305.976758 153.0
[M+H-H2O]+ 250.010860 150.3
[M+HCOO]- 312.011801 167.5
[M+CH3COO]- 326.027451 187.6
[M+Na-2H]- 287.988266 155.9
[M]+ 267.01305142 154.1
[M]- 267.01414858 154.1
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.