CID 335752

Nsc346661

Structural Information

Molecular Formula
C16H13N3O4S
SMILES
COC(=O)NC1=NC2=CC=CC=C2N(S1)C(=O)OC3=CC=CC=C3
InChI
InChI=1S/C16H13N3O4S/c1-22-15(20)18-14-17-12-9-5-6-10-13(12)19(24-14)16(21)23-11-7-3-2-4-8-11/h2-10H,1H3,(H,17,18,20)
InChIKey
VCBPDFQWCRJLEQ-UHFFFAOYSA-N
Compound name
phenyl 3-(methoxycarbonylamino)-2,1,4-benzothiadiazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.06268 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.069956 175.3
[M+Na]+ 366.051898 182.2
[M-H]- 342.055404 180.1
[M+NH4]+ 361.096503 186.8
[M+K]+ 382.025838 178.5
[M+H-H2O]+ 326.059940 166.1
[M+HCOO]- 388.060881 190.0
[M+CH3COO]- 402.076531 207.7
[M+Na-2H]- 364.037346 179.7
[M]+ 343.06213142 178.4
[M]- 343.06322858 178.4
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.