CID 3055937

Vufb-10022

Structural Information

Molecular Formula
C21H26N2S
SMILES
CCN(CC)CCN=C1C2=CC=CC=C2CSC3=C1C=C(C=C3)C
InChI
InChI=1S/C21H26N2S/c1-4-23(5-2)13-12-22-21-18-9-7-6-8-17(18)15-24-20-11-10-16(3)14-19(20)21/h6-11,14H,4-5,12-13,15H2,1-3H3
InChIKey
JLXUFKLFSAKLGC-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.18167 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18895 181.3
[M+Na]+ 361.17089 185.7
[M-H]- 337.17439 189.3
[M+NH4]+ 356.21549 197.5
[M+K]+ 377.14483 185.5
[M+H-H2O]+ 321.17893 174.7
[M+HCOO]- 383.17987 198.3
[M+CH3COO]- 397.19552 191.2
[M+Na-2H]- 359.15634 183.9
[M]+ 338.18112 182.3
[M]- 338.18222 182.3
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.