CID 23604

Dibenzo(1,2,5)thiadiazepine, 6,11-dihydro-11-(3-(dimethylamino)propyl)-6-methyl-, 5,5-dioxide

Structural Information

Molecular Formula
C18H23N3O2S
SMILES
CN1C2=CC=CC=C2N(C3=CC=CC=C3S1(=O)=O)CCCN(C)C
InChI
InChI=1S/C18H23N3O2S/c1-19(2)13-8-14-21-16-10-5-4-9-15(16)20(3)24(22,23)18-12-7-6-11-17(18)21/h4-7,9-12H,8,13-14H2,1-3H3
InChIKey
NUTAJVOJTUOPHT-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

345.1511 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15838 178.9
[M+Na]+ 368.14032 186.8
[M-H]- 344.14382 184.0
[M+NH4]+ 363.18492 193.9
[M+K]+ 384.11426 186.7
[M+H-H2O]+ 328.14836 170.7
[M+HCOO]- 390.14930 192.6
[M+CH3COO]- 404.16495 188.9
[M+Na-2H]- 366.12577 183.0
[M]+ 345.15055 181.7
[M]- 345.15165 181.7
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