CID 7404291

Imb5046

Structural Information

Molecular Formula
C19H20N2O5S
SMILES
CSC1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3
InChI
InChI=1S/C19H20N2O5S/c1-27-16-5-2-14(3-6-16)13-26-19(22)17-12-15(21(23)24)4-7-18(17)20-8-10-25-11-9-20/h2-7,12H,8-11,13H2,1H3
InChIKey
VPXGOSNPXCNGAI-UHFFFAOYSA-N
Compound name
(4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

17
Patents

388.10928 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11656 189.6
[M+Na]+ 411.09850 192.4
[M-H]- 387.10200 197.5
[M+NH4]+ 406.14310 196.9
[M+K]+ 427.07244 185.3
[M+H-H2O]+ 371.10654 183.7
[M+HCOO]- 433.10748 202.8
[M+CH3COO]- 447.12313 211.0
[M+Na-2H]- 409.08395 191.6
[M]+ 388.10873 188.6
[M]- 388.10983 188.6
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