CID 504618

Chembl431945

Structural Information

Molecular Formula
C14H10N4O6S
SMILES
C[C@@H](C1=NC2=C(C(=O)O1)SC=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H10N4O6S/c1-7(13-16-10-4-5-25-12(10)14(19)24-13)15-9-3-2-8(17(20)21)6-11(9)18(22)23/h2-7,15H,1H3/t7-/m0/s1
InChIKey
CWRJHVRNLUNMOW-ZETCQYMHSA-N
Compound name
2-[(1S)-1-(2,4-dinitroanilino)ethyl]thieno[3,2-d][1,3]oxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.0321 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.03938 177.3
[M+Na]+ 385.02132 182.8
[M-H]- 361.02482 185.0
[M+NH4]+ 380.06592 187.2
[M+K]+ 400.99526 171.9
[M+H-H2O]+ 345.02936 177.4
[M+HCOO]- 407.03030 197.3
[M+CH3COO]- 421.04595 203.0
[M+Na-2H]- 383.00677 186.1
[M]+ 362.03155 178.1
[M]- 362.03265 178.1
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.