CID 3068124

82956-02-3

Structural Information

Molecular Formula
C19H17N3O2
SMILES
C1=CC(=CC=C1CN)C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=N)N
InChI
InChI=1S/C19H17N3O2/c20-11-12-1-3-13(4-2-12)19(23)24-17-8-7-14-9-16(18(21)22)6-5-15(14)10-17/h1-10H,11,20H2,(H3,21,22)
InChIKey
IMDUILMFDFEWHH-UHFFFAOYSA-N
Compound name
(6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

319.13208 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.13936 174.0
[M+Na]+ 342.12130 179.8
[M-H]- 318.12480 180.6
[M+NH4]+ 337.16590 187.5
[M+K]+ 358.09524 174.9
[M+H-H2O]+ 302.12934 165.3
[M+HCOO]- 364.13028 196.9
[M+CH3COO]- 378.14593 216.2
[M+Na-2H]- 340.10675 177.5
[M]+ 319.13153 170.9
[M]- 319.13263 170.9
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