CID 3013848

Al7089a

Structural Information

Molecular Formula
C14H17N3O5S3
SMILES
CN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C3=CC(=CC=C3)OC
InChI
InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1
InChIKey
RMOXCYSVWCHXII-LBPRGKRZSA-N
Compound name
(4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

65
Patents

403.03302 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.04030 185.6
[M+Na]+ 426.02224 194.2
[M-H]- 402.02574 189.4
[M+NH4]+ 421.06684 199.2
[M+K]+ 441.99618 187.3
[M+H-H2O]+ 386.03028 180.7
[M+HCOO]- 448.03122 191.1
[M+CH3COO]- 462.04687 218.8
[M+Na-2H]- 424.00769 190.3
[M]+ 403.03247 188.7
[M]- 403.03357 188.7
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