CID 3078939

123253-03-2

Structural Information

Molecular Formula
C18H16ClN3O6S2
SMILES
CN1C2=C(C3=C(S1(=O)=O)C=C(S3)Cl)O/C(=C/OCCOC)/N(C2=O)C4=CC=CC=N4
InChI
InChI=1S/C18H16ClN3O6S2/c1-21-15-16(17-11(30(21,24)25)9-12(19)29-17)28-14(10-27-8-7-26-2)22(18(15)23)13-5-3-4-6-20-13/h3-6,9-10H,7-8H2,1-2H3/b14-10+
InChIKey
QHBQWKHCXLVGNL-GXDHUFHOSA-N
Compound name
(12E)-4-chloro-12-(2-methoxyethoxymethylidene)-8-methyl-7,7-dioxo-11-pyridin-2-yl-13-oxa-3,7lambda6-dithia-8,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.0169 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.02418 204.0
[M+Na]+ 492.00612 217.2
[M+NH4]+ 487.05072 210.9
[M+K]+ 507.98006 207.1
[M-H]- 468.00962 206.3
[M+Na-2H]- 489.99157 207.1
[M]+ 469.01635 207.8
[M]- 469.01745 207.8
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.