CID 19665

N-butyl-n-(4-hydroxybutyl)nitrosamine

Structural Information

Molecular Formula
C8H18N2O2
SMILES
CCCCN(CCCCO)N=O
InChI
InChI=1S/C8H18N2O2/c1-2-3-6-10(9-12)7-4-5-8-11/h11H,2-8H2,1H3
InChIKey
DIKPQFXYECAYPC-UHFFFAOYSA-N
Compound name
N-butyl-N-(4-hydroxybutyl)nitrous amide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

626
References

305
Patents

174.13683 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.144106 140.3
[M+Na]+ 197.126048 145.3
[M-H]- 173.129554 141.5
[M+NH4]+ 192.170653 160.6
[M+K]+ 213.099988 146.2
[M+H-H2O]+ 157.134090 134.1
[M+HCOO]- 219.135031 166.6
[M+CH3COO]- 233.150681 189.5
[M+Na-2H]- 195.111496 146.0
[M]+ 174.13628142 144.2
[M]- 174.13737858 144.2
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