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]+ 437.054306 173.9
[M+Na]+ 459.036248 173.1
[M-H]- 435.039754 172.4
[M+NH4]+ 454.080853 182.5
[M+K]+ 475.010188 176.1
[M+H-H2O]+ 419.044290 162.5
[M+HCOO]- 481.045231 178.7
[M+CH3COO]- 495.060881 178.8
[M+Na-2H]- 457.021696 165.4
[M]+ 436.04648142 166.3
[M]- 436.04757858 166.3
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.