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]+ 224.13936 152.7
[M+Na]+ 246.12130 158.8
[M-H]- 222.12480 153.8
[M+NH4]+ 241.16590 168.6
[M+K]+ 262.09524 157.3
[M+H-H2O]+ 206.12934 138.9
[M+HCOO]- 268.13028 168.5
[M+CH3COO]- 282.14593 203.4
[M+Na-2H]- 244.10675 151.8
[M]+ 223.13153 145.6
[M]- 223.13263 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.