CID 3587721

311797-47-4

Structural Information

Molecular Formula
C26H23N5O3S
SMILES
C1CCC2=C(CC1)SC(=C2C#N)N3C4=C(C(C(=C3N)C#N)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)CCC4
InChI
InChI=1S/C26H23N5O3S/c27-13-18-17-8-2-1-3-11-22(17)35-26(18)30-20-9-5-10-21(32)24(20)23(19(14-28)25(30)29)15-6-4-7-16(12-15)31(33)34/h4,6-7,12,23H,1-3,5,8-11,29H2
InChIKey
AOVFDBSBBKQIBG-UHFFFAOYSA-N
Compound name
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.15216 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.15944 229.3
[M+Na]+ 508.14138 236.9
[M-H]- 484.14488 234.5
[M+NH4]+ 503.18598 234.2
[M+K]+ 524.11532 226.6
[M+H-H2O]+ 468.14942 216.0
[M+HCOO]- 530.15036 231.8
[M+CH3COO]- 544.16601 247.5
[M+Na-2H]- 506.12683 224.0
[M]+ 485.15161 216.1
[M]- 485.15271 216.1
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.