CID 2049771

Nsc659430

Structural Information

Molecular Formula
C9H7NO2S
SMILES
CC1=N/C(=C\C2=CC=CS2)/C(=O)O1
InChI
InChI=1S/C9H7NO2S/c1-6-10-8(9(11)12-6)5-7-3-2-4-13-7/h2-5H,1H3/b8-5-
InChIKey
FNIJNQKPASQIFL-YVMONPNESA-N
Compound name
(4Z)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

193.01974 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 139.3
[M+Na]+ 216.00896 150.3
[M-H]- 192.01246 146.8
[M+NH4]+ 211.05356 160.9
[M+K]+ 231.98290 148.6
[M+H-H2O]+ 176.01700 134.3
[M+HCOO]- 238.01794 159.4
[M+CH3COO]- 252.03359 178.0
[M+Na-2H]- 213.99441 140.0
[M]+ 193.01919 142.7
[M]- 193.02029 142.7
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.