CID 3021818

Brn 5537101

Structural Information

Molecular Formula
C11H17N3O2
SMILES
CC(C)C(C(=O)O)N=C1CCCN1CC#N
InChI
InChI=1S/C11H17N3O2/c1-8(2)10(11(15)16)13-9-4-3-6-14(9)7-5-12/h8,10H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKey
RNWWLOARYOFHCH-UHFFFAOYSA-N
Compound name
2-[[1-(cyanomethyl)pyrrolidin-2-ylidene]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.13208 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.139356 152.7
[M+Na]+ 246.121298 158.8
[M-H]- 222.124804 153.8
[M+NH4]+ 241.165903 168.6
[M+K]+ 262.095238 157.3
[M+H-H2O]+ 206.129340 138.9
[M+HCOO]- 268.130281 168.5
[M+CH3COO]- 282.145931 203.4
[M+Na-2H]- 244.106746 151.8
[M]+ 223.13153142 145.6
[M]- 223.13262858 145.6
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.