CID 468783

N-methyl-2-[10-(n-methylcarbamoyl)-4,4-dioxo(9h-benzo[f]pyrrolo[1,2-b]1,2,5-thiadiazepin-10-yl)]acetamide

Structural Information

Molecular Formula
C16H18N4O4S
SMILES
CNC(=O)CC1(C2=CC=CN2S(=O)(=O)C3=CC=CC=C3N1)C(=O)NC
InChI
InChI=1S/C16H18N4O4S/c1-17-14(21)10-16(15(22)18-2)13-8-5-9-20(13)25(23,24)12-7-4-3-6-11(12)19-16/h3-9,19H,10H2,1-2H3,(H,17,21)(H,18,22)
InChIKey
LAGNXFDCIKOUSH-UHFFFAOYSA-N
Compound name
N-methyl-4-[2-(methylamino)-2-oxoethyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.1049 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.11218 181.2
[M+Na]+ 385.09412 188.1
[M-H]- 361.09762 184.2
[M+NH4]+ 380.13872 196.9
[M+K]+ 401.06806 187.7
[M+H-H2O]+ 345.10216 174.3
[M+HCOO]- 407.10310 194.1
[M+CH3COO]- 421.11875 213.0
[M+Na-2H]- 383.07957 185.5
[M]+ 362.10435 181.1
[M]- 362.10545 181.1
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.