CID 59419211

1093798-81-2

Structural Information

Molecular Formula
C12H17FN2O2
SMILES
CC(C)(C)OC(=O)NC1=CC(=C(C=C1)F)CN
InChI
InChI=1S/C12H17FN2O2/c1-12(2,3)17-11(16)15-9-4-5-10(13)8(6-9)7-14/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKey
QGCXKZXRTBGDHI-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-(aminomethyl)-4-fluorophenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

240.12741 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.13469 154.5
[M+Na]+ 263.11663 161.4
[M-H]- 239.12013 156.7
[M+NH4]+ 258.16123 171.8
[M+K]+ 279.09057 159.4
[M+H-H2O]+ 223.12467 147.5
[M+HCOO]- 285.12561 176.5
[M+CH3COO]- 299.14126 197.1
[M+Na-2H]- 261.10208 158.1
[M]+ 240.12686 153.3
[M]- 240.12796 153.3
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

patents stripe