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]+ 344.06996 175.3
[M+Na]+ 366.05190 182.2
[M-H]- 342.05540 180.1
[M+NH4]+ 361.09650 186.8
[M+K]+ 382.02584 178.5
[M+H-H2O]+ 326.05994 166.1
[M+HCOO]- 388.06088 190.0
[M+CH3COO]- 402.07653 207.7
[M+Na-2H]- 364.03735 179.7
[M]+ 343.06213 178.4
[M]- 343.06323 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.