CID 13364006

2-thiophenecarboxylic acid, 5-(aminomethyl)-, 6-(aminoiminomethyl)-2-naphthalenyl ester, dihydrobromide

Structural Information

Molecular Formula
C17H15N3O2S
SMILES
C1=CC2=C(C=CC(=C2)OC(=O)C3=CC=C(S3)CN)C=C1C(=N)N
InChI
InChI=1S/C17H15N3O2S/c18-9-14-5-6-15(23-14)17(21)22-13-4-3-10-7-12(16(19)20)2-1-11(10)8-13/h1-8H,9,18H2,(H3,19,20)
InChIKey
XOBCRQJEBARNMT-UHFFFAOYSA-N
Compound name
(6-carbamimidoylnaphthalen-2-yl) 5-(aminomethyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

325.0885 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.09578 173.3
[M+Na]+ 348.07772 183.8
[M+NH4]+ 343.12232 180.8
[M+K]+ 364.05166 177.7
[M-H]- 324.08122 178.4
[M+Na-2H]- 346.06317 179.8
[M]+ 325.08795 176.4
[M]- 325.08905 176.4
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

patents stripe