CID 96326

1-benzyl-1-nitrosourea

Structural Information

Molecular Formula
C8H9N3O2
SMILES
C1=CC=C(C=C1)CN(C(=O)N)N=O
InChI
InChI=1S/C8H9N3O2/c9-8(12)11(10-13)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,12)
InChIKey
HBOGKXXMRLVGFX-UHFFFAOYSA-N
Compound name
1-benzyl-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

179.06947 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.07675 135.5
[M+Na]+ 202.05869 141.5
[M-H]- 178.06219 141.5
[M+NH4]+ 197.10329 155.3
[M+K]+ 218.03263 142.1
[M+H-H2O]+ 162.06673 128.1
[M+HCOO]- 224.06767 164.7
[M+CH3COO]- 238.08332 191.0
[M+Na-2H]- 200.04414 142.5
[M]+ 179.06892 135.6
[M]- 179.07002 135.6
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