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]+ 229.10838 147.8
[M+Na]+ 251.09032 153.5
[M-H]- 227.09382 152.7
[M+NH4]+ 246.13492 165.6
[M+K]+ 267.06426 150.8
[M+H-H2O]+ 211.09836 140.3
[M+HCOO]- 273.09930 174.2
[M+CH3COO]- 287.11495 200.7
[M+Na-2H]- 249.07577 154.6
[M]+ 228.10055 143.6
[M]- 228.10165 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.