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

3
Patents

325.0885 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.095776 173.0
[M+Na]+ 348.077718 180.7
[M-H]- 324.081224 180.4
[M+NH4]+ 343.122323 189.0
[M+K]+ 364.051658 175.2
[M+H-H2O]+ 308.085760 165.7
[M+HCOO]- 370.086701 193.7
[M+CH3COO]- 384.102351 213.1
[M+Na-2H]- 346.063166 174.3
[M]+ 325.08795142 174.0
[M]- 325.08904858 174.0
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