CID 25180852

4-[5-(thiocyanatomethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

Structural Information

Molecular Formula
C11H7N3O3S
SMILES
C1=CC(=CC=C1C2=NOC(=N2)CSC#N)C(=O)O
InChI
InChI=1S/C11H7N3O3S/c12-6-18-5-9-13-10(14-17-9)7-1-3-8(4-2-7)11(15)16/h1-4H,5H2,(H,15,16)
InChIKey
ZLCPJKOCMGNZOQ-UHFFFAOYSA-N
Compound name
4-[5-(thiocyanatomethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

261.0208 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02808 157.7
[M+Na]+ 284.01002 168.9
[M-H]- 260.01352 160.8
[M+NH4]+ 279.05462 170.4
[M+K]+ 299.98396 165.9
[M+H-H2O]+ 244.01806 143.2
[M+HCOO]- 306.01900 170.3
[M+CH3COO]- 320.03465 200.5
[M+Na-2H]- 281.99547 159.0
[M]+ 261.02025 156.3
[M]- 261.02135 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.