CID 98864

52320-88-4

Structural Information

Molecular Formula
C9H14ClN3O4
SMILES
C1CCC(C1)(C(=O)O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C9H14ClN3O4/c10-5-6-13(12-17)8(16)11-9(7(14)15)3-1-2-4-9/h1-6H2,(H,11,16)(H,14,15)
InChIKey
PZYCNECINVSABG-UHFFFAOYSA-N
Compound name
1-[[2-chloroethyl(nitroso)carbamoyl]amino]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.0673 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.07458 155.3
[M+Na]+ 286.05652 159.8
[M-H]- 262.06002 159.6
[M+NH4]+ 281.10112 175.4
[M+K]+ 302.03046 159.2
[M+H-H2O]+ 246.06456 150.3
[M+HCOO]- 308.06550 176.1
[M+CH3COO]- 322.08115 199.9
[M+Na-2H]- 284.04197 158.4
[M]+ 263.06675 156.4
[M]- 263.06785 156.4
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

No patent data available for this compound.