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 173.9
[M+Na]+ 459.03625 173.1
[M-H]- 435.03975 172.4
[M+NH4]+ 454.08085 182.5
[M+K]+ 475.01019 176.1
[M+H-H2O]+ 419.04429 162.5
[M+HCOO]- 481.04523 178.7
[M+CH3COO]- 495.06088 178.8
[M+Na-2H]- 457.02170 165.4
[M]+ 436.04648 166.3
[M]- 436.04758 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.