CID 92435

Morpholine, 4-[[2-(5-nitro-2-thienyl)-4-thiazolyl]methyl]-

Structural Information

Molecular Formula
C12H13N3O3S2
SMILES
C1COCCN1CC2=CSC(=N2)C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C12H13N3O3S2/c16-15(17)11-2-1-10(20-11)12-13-9(8-19-12)7-14-3-5-18-6-4-14/h1-2,8H,3-7H2
InChIKey
ZFIBLEGGEPZAOM-UHFFFAOYSA-N
Compound name
4-[[2-(5-nitrothiophen-2-yl)-1,3-thiazol-4-yl]methyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.03983 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.04711 165.7
[M+Na]+ 334.02905 173.3
[M-H]- 310.03255 174.3
[M+NH4]+ 329.07365 179.9
[M+K]+ 350.00299 166.2
[M+H-H2O]+ 294.03709 163.5
[M+HCOO]- 356.03803 178.9
[M+CH3COO]- 370.05368 192.6
[M+Na-2H]- 332.01450 166.7
[M]+ 311.03928 165.3
[M]- 311.04038 165.3
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

patents stripe