CID 3011004

Schembl7345892

Structural Information

Molecular Formula
C18H17N5O
SMILES
C1=CC(=CC=C1N)NC(=O)NC2=CC3=C(C=C2)C=C(C=C3)C(=N)N
InChI
InChI=1S/C18H17N5O/c19-14-4-7-15(8-5-14)22-18(24)23-16-6-3-11-9-13(17(20)21)2-1-12(11)10-16/h1-10H,19H2,(H3,20,21)(H2,22,23,24)
InChIKey
YSNSXOPSNMCCLM-UHFFFAOYSA-N
Compound name
1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

319.1433 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.15058 171.1
[M+Na]+ 342.13252 175.9
[M-H]- 318.13602 177.8
[M+NH4]+ 337.17712 184.1
[M+K]+ 358.10646 171.1
[M+H-H2O]+ 302.14056 162.2
[M+HCOO]- 364.14150 196.2
[M+CH3COO]- 378.15715 221.3
[M+Na-2H]- 340.11797 176.4
[M]+ 319.14275 165.1
[M]- 319.14385 165.1
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