CID 414267

Nsc 56871

Structural Information

Molecular Formula
C12H12N4O
SMILES
C1=CC=C2C=C(C=CC2=C1)NC(=O)N=C(N)N
InChI
InChI=1S/C12H12N4O/c13-11(14)16-12(17)15-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H5,13,14,15,16,17)
InChIKey
HVIUPMKIDKNVFO-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-3-naphthalen-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.1011 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.108376 147.8
[M+Na]+ 251.090318 153.5
[M-H]- 227.093824 152.7
[M+NH4]+ 246.134923 165.6
[M+K]+ 267.064258 150.8
[M+H-H2O]+ 211.098360 140.3
[M+HCOO]- 273.099301 174.2
[M+CH3COO]- 287.114951 200.7
[M+Na-2H]- 249.075766 154.6
[M]+ 228.10055142 143.6
[M]- 228.10164858 143.6
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

No patent data available for this compound.