CID 3057942

Vufb-13762

Structural Information

Molecular Formula
C21H25ClN2O2S
SMILES
C1CN(CCN1CCCO)C2CC3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H25ClN2O2S/c22-16-3-5-20-18(13-16)19(12-15-2-4-17(26)14-21(15)27-20)24-9-7-23(8-10-24)6-1-11-25/h2-5,13-14,19,25-26H,1,6-12H2
InChIKey
BCISPSCRSNLLJE-UHFFFAOYSA-N
Compound name
3-chloro-5-[4-(3-hydroxypropyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.13254 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13982 192.8
[M+Na]+ 427.12176 198.7
[M-H]- 403.12526 195.7
[M+NH4]+ 422.16636 202.8
[M+K]+ 443.09570 195.6
[M+H-H2O]+ 387.12980 184.9
[M+HCOO]- 449.13074 194.5
[M+CH3COO]- 463.14639 199.5
[M+Na-2H]- 425.10721 192.5
[M]+ 404.13199 189.8
[M]- 404.13309 189.8
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.