CID 71306563

1159803-80-1

Structural Information

Molecular Formula
C14H11BN2S
SMILES
B1(NC2=CC=CC3=C2C(=CC=C3)N1)C4=CC=CS4
InChI
InChI=1S/C14H11BN2S/c1-4-10-5-2-7-12-14(10)11(6-1)16-15(17-12)13-8-3-9-18-13/h1-9,16-17H
InChIKey
PCOLVTMAEMWQTR-UHFFFAOYSA-N
Compound name
3-thiophen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0736 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08088 150.2
[M+Na]+ 273.06282 160.3
[M-H]- 249.06632 153.3
[M+NH4]+ 268.10742 168.4
[M+K]+ 289.03676 152.8
[M+H-H2O]+ 233.07086 143.6
[M+HCOO]- 295.07180 163.4
[M+CH3COO]- 309.08745 161.9
[M+Na-2H]- 271.04827 155.9
[M]+ 250.07305 149.6
[M]- 250.07415 149.6
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.