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 150.0
[M+Na]+ 263.06133 160.7
[M-H]- 239.06483 153.8
[M+NH4]+ 258.10593 170.7
[M+K]+ 279.03527 154.1
[M+H-H2O]+ 223.06937 144.5
[M+HCOO]- 285.07031 164.5
[M+CH3COO]- 299.08596 162.4
[M+Na-2H]- 261.04678 152.9
[M]+ 240.07156 150.4
[M]- 240.07266 150.4
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.