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]+ 268.02088 153.2
[M+Na]+ 290.00282 162.1
[M-H]- 266.00632 158.1
[M+NH4]+ 285.04742 168.9
[M+K]+ 305.97676 153.0
[M+H-H2O]+ 250.01086 150.3
[M+HCOO]- 312.01180 167.5
[M+CH3COO]- 326.02745 187.6
[M+Na-2H]- 287.98827 155.9
[M]+ 267.01305 154.1
[M]- 267.01415 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.