CID 50411

69353-11-3

Structural Information

Molecular Formula
C9H12N2O2
SMILES
COC(=O)NNCC1=CC=CC=C1
InChI
InChI=1S/C9H12N2O2/c1-13-9(12)11-10-7-8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H,11,12)
InChIKey
TVFSXPGMAXVSDS-UHFFFAOYSA-N
Compound name
methyl N-(benzylamino)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

180.08987 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 137.6
[M+Na]+ 203.079088 143.3
[M-H]- 179.082594 141.1
[M+NH4]+ 198.123693 156.8
[M+K]+ 219.053028 142.2
[M+H-H2O]+ 163.087130 130.9
[M+HCOO]- 225.088071 163.9
[M+CH3COO]- 239.103721 183.8
[M+Na-2H]- 201.064536 145.1
[M]+ 180.08932142 137.3
[M]- 180.09041858 137.3
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