CID 3045607

Piperazine, 1-(10,11-dihydro-2,3-dimethoxydibenzo(b,f)thiepin-10-yl)-4-methyl-, (z)-2-butenedioate, hydrate (2:4:1)

Structural Information

Molecular Formula
C21H26N2O2S
SMILES
CN1CCN(CC1)C2CC3=CC(=C(C=C3SC4=CC=CC=C24)OC)OC
InChI
InChI=1S/C21H26N2O2S/c1-22-8-10-23(11-9-22)17-12-15-13-18(24-2)19(25-3)14-21(15)26-20-7-5-4-6-16(17)20/h4-7,13-14,17H,8-12H2,1-3H3
InChIKey
DAPHHFZZMZLBQM-UHFFFAOYSA-N
Compound name
1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

370.1715 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.178776 189.0
[M+Na]+ 393.160718 194.3
[M-H]- 369.164224 194.7
[M+NH4]+ 388.205323 200.5
[M+K]+ 409.134658 193.3
[M+H-H2O]+ 353.168760 180.3
[M+HCOO]- 415.169701 197.5
[M+CH3COO]- 429.185351 196.9
[M+Na-2H]- 391.146166 189.1
[M]+ 370.17095142 187.1
[M]- 370.17204858 187.1
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

patents stripe