CID 20734770

108085-62-7

Structural Information

Molecular Formula
C8H5NO3S
SMILES
C1=CC2=C(C=C1C(=O)O)OC(=S)N2
InChI
InChI=1S/C8H5NO3S/c10-7(11)4-1-2-5-6(3-4)12-8(13)9-5/h1-3H,(H,9,13)(H,10,11)
InChIKey
PCYGQWDOXVVKLM-UHFFFAOYSA-N
Compound name
2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

194.99901 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.00629 135.1
[M+Na]+ 217.98823 147.0
[M-H]- 193.99173 137.9
[M+NH4]+ 213.03283 154.5
[M+K]+ 233.96217 143.6
[M+H-H2O]+ 177.99627 130.5
[M+HCOO]- 239.99721 152.0
[M+CH3COO]- 254.01286 149.2
[M+Na-2H]- 215.97368 139.7
[M]+ 194.99846 138.6
[M]- 194.99956 138.6
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