CID 135445568

Ccg-41357

Structural Information

Molecular Formula
C12H18N2O2
SMILES
CCCCCC(=O)O/N=C(\C)/C1=CNC=C1
InChI
InChI=1S/C12H18N2O2/c1-3-4-5-6-12(15)16-14-10(2)11-7-8-13-9-11/h7-9,13H,3-6H2,1-2H3/b14-10+
InChIKey
HTPXPMBGHZEXKU-GXDHUFHOSA-N
Compound name
[(E)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.13683 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.144106 153.8
[M+Na]+ 245.126048 159.0
[M-H]- 221.129554 155.4
[M+NH4]+ 240.170653 172.0
[M+K]+ 261.099988 157.2
[M+H-H2O]+ 205.134090 146.3
[M+HCOO]- 267.135031 176.7
[M+CH3COO]- 281.150681 190.5
[M+Na-2H]- 243.111496 155.9
[M]+ 222.13628142 155.2
[M]- 222.13737858 155.2
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.