CID 1733415

Hms543c11

Structural Information

Molecular Formula
C15H10N2O4S
SMILES
CC1=C(C=C(C=C1)C2=N/C(=C\C3=CC=CS3)/C(=O)O2)[N+](=O)[O-]
InChI
InChI=1S/C15H10N2O4S/c1-9-4-5-10(7-13(9)17(19)20)14-16-12(15(18)21-14)8-11-3-2-6-22-11/h2-8H,1H3/b12-8-
InChIKey
DZIUWPNFJXTLMS-WQLSENKSSA-N
Compound name
(4Z)-2-(4-methyl-3-nitrophenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.03613 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.043406 172.4
[M+Na]+ 337.025348 181.1
[M-H]- 313.028854 183.2
[M+NH4]+ 332.069953 187.6
[M+K]+ 352.999288 173.5
[M+H-H2O]+ 297.033390 170.2
[M+HCOO]- 359.034331 192.6
[M+CH3COO]- 373.049981 195.5
[M+Na-2H]- 335.010796 173.3
[M]+ 314.03558142 173.9
[M]- 314.03667858 173.9
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.