CID 217885

39841-83-3

Structural Information

Molecular Formula
C19H21IN2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)I
InChI
InChI=1S/C19H21IN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
InChIKey
QBAGXCAHIOTKJI-UHFFFAOYSA-N
Compound name
1-(3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.04703 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.05431 184.1
[M+Na]+ 459.03625 189.8
[M+NH4]+ 454.08085 189.4
[M+K]+ 475.01019 183.4
[M-H]- 435.03975 183.5
[M+Na-2H]- 457.02170 179.0
[M]+ 436.04648 184.5
[M]- 436.04758 184.5
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.