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 173.0
[M+Na]+ 348.07772 180.7
[M-H]- 324.08122 180.4
[M+NH4]+ 343.12232 189.0
[M+K]+ 364.05166 175.2
[M+H-H2O]+ 308.08576 165.7
[M+HCOO]- 370.08670 193.7
[M+CH3COO]- 384.10235 213.1
[M+Na-2H]- 346.06317 174.3
[M]+ 325.08795 174.0
[M]- 325.08905 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