CID 3153555

371137-97-2

Structural Information

Molecular Formula
C21H20N4O4S
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOC)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H20N4O4S/c1-14-7-6-10-25-19(14)23-20-16(21(25)26)13-17(18(22)24(20)11-12-29-2)30(27,28)15-8-4-3-5-9-15/h3-10,13,22H,11-12H2,1-2H3
InChIKey
IPXLONAHDFHLLB-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-6-imino-7-(2-methoxyethyl)-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

424.1205 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.12778 199.0
[M+Na]+ 447.10972 215.7
[M+NH4]+ 442.15432 204.6
[M+K]+ 463.08366 206.2
[M-H]- 423.11322 202.3
[M+Na-2H]- 445.09517 206.7
[M]+ 424.11995 202.9
[M]- 424.12105 202.9
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

No patent data available for this compound.