CID 202164

Nsc 56867

Structural Information

Molecular Formula
C8H9BrN4O
SMILES
C1=CC(=CC=C1NC(=O)N=C(N)N)Br
InChI
InChI=1S/C8H9BrN4O/c9-5-1-3-6(4-2-5)12-8(14)13-7(10)11/h1-4H,(H5,10,11,12,13,14)
InChIKey
QCBWECQVKQOOTN-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(diaminomethylidene)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.99597 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.00325 146.4
[M+Na]+ 278.98519 154.8
[M-H]- 254.98869 152.7
[M+NH4]+ 274.02979 165.3
[M+K]+ 294.95913 143.4
[M+H-H2O]+ 238.99323 143.0
[M+HCOO]- 300.99417 170.8
[M+CH3COO]- 315.00982 200.3
[M+Na-2H]- 276.97064 152.0
[M]+ 255.99542 159.8
[M]- 255.99652 159.8
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.