CID 3041094

53462-74-1

Structural Information

Molecular Formula
C14H12N2S
SMILES
C1C2=C3C(=CC=C2)NC=C3C(N1)C4=CC=CS4
InChI
InChI=1S/C14H12N2S/c1-3-9-7-16-14(12-5-2-6-17-12)10-8-15-11(4-1)13(9)10/h1-6,8,14-16H,7H2
InChIKey
UQCHKCALVIQUGF-UHFFFAOYSA-N
Compound name
5-thiophen-2-yl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.07211 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07939 149.2
[M+Na]+ 263.06133 163.0
[M+NH4]+ 258.10593 159.8
[M+K]+ 279.03527 156.5
[M-H]- 239.06483 152.8
[M+Na-2H]- 261.04678 155.4
[M]+ 240.07156 152.7
[M]- 240.07266 152.7
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.