CID 9822205

Bcx 1470

Structural Information

Molecular Formula
C14H10N2O2S2
SMILES
C1=CSC(=C1)C(=O)OC2=CC3=C(C=C2)C=C(S3)C(=N)N
InChI
InChI=1S/C14H10N2O2S2/c15-13(16)12-6-8-3-4-9(7-11(8)20-12)18-14(17)10-2-1-5-19-10/h1-7H,(H3,15,16)
InChIKey
OTGQTQBPQCRNRG-UHFFFAOYSA-N
Compound name
(2-carbamimidoyl-1-benzothiophen-6-yl) thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

33
Patents

302.01837 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.02565 167.1
[M+Na]+ 325.00759 176.8
[M-H]- 301.01109 175.3
[M+NH4]+ 320.05219 186.8
[M+K]+ 340.98153 171.5
[M+H-H2O]+ 285.01563 162.0
[M+HCOO]- 347.01657 183.8
[M+CH3COO]- 361.03222 179.4
[M+Na-2H]- 322.99304 167.1
[M]+ 302.01782 170.8
[M]- 302.01892 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe