CID 333645

Nsc336270

Structural Information

Molecular Formula
C21H16N2O4S
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=O)CSC3=CC(=O)C4=CC=CC=C4C3=N2
InChI
InChI=1S/C21H16N2O4S/c1-2-27-21(26)13-7-9-14(10-8-13)23-19(25)12-28-18-11-17(24)15-5-3-4-6-16(15)20(18)22-23/h3-11H,2,12H2,1H3
InChIKey
GBELWUUFTKMXCD-UHFFFAOYSA-N
Compound name
ethyl 4-(3,7-dioxobenzo[i][5,1,2]benzothiadiazepin-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.08307 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09035 192.0
[M+Na]+ 415.07229 199.3
[M-H]- 391.07579 198.7
[M+NH4]+ 410.11689 202.2
[M+K]+ 431.04623 198.7
[M+H-H2O]+ 375.08033 183.6
[M+HCOO]- 437.08127 203.0
[M+CH3COO]- 451.09692 200.7
[M+Na-2H]- 413.05774 193.5
[M]+ 392.08252 192.9
[M]- 392.08362 192.9
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.