CID 215026

8-chloro-10-(4-(3-amino-3-oximinopropyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C21H25ClN4OS
SMILES
C1CN(C(CN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)O)CCC(=N)N
InChI
InChI=1S/C21H25ClN4OS/c22-15-5-6-19-16(12-15)17(11-14-3-1-2-4-18(14)28-19)26-10-9-25(21(27)13-26)8-7-20(23)24/h1-6,12,17,21,27H,7-11,13H2,(H3,23,24)
InChIKey
OLMHZHQWONIYAB-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.14377 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15105 196.2
[M+Na]+ 439.13299 201.2
[M-H]- 415.13649 199.8
[M+NH4]+ 434.17759 205.5
[M+K]+ 455.10693 198.4
[M+H-H2O]+ 399.14103 187.7
[M+HCOO]- 461.14197 199.7
[M+CH3COO]- 475.15762 202.4
[M+Na-2H]- 437.11844 195.9
[M]+ 416.14322 190.6
[M]- 416.14432 190.6
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.