CID 3036187

N-(2-chloroethyl)-n-nitrosocarbamoylvalinamide

Structural Information

Molecular Formula
C8H13ClN4O3
SMILES
C1C[C@H](N(C1)C(=O)N(CCCl)N=O)C(=O)N
InChI
InChI=1S/C8H13ClN4O3/c9-3-5-13(11-16)8(15)12-4-1-2-6(12)7(10)14/h6H,1-5H2,(H2,10,14)/t6-/m0/s1
InChIKey
ZOBZYPPNZPDEHJ-LURJTMIESA-N
Compound name
(2S)-1-N-(2-chloroethyl)-1-N-nitrosopyrrolidine-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

248.06761 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07489 153.9
[M+Na]+ 271.05683 159.3
[M-H]- 247.06033 158.0
[M+NH4]+ 266.10143 172.1
[M+K]+ 287.03077 158.8
[M+H-H2O]+ 231.06487 146.8
[M+HCOO]- 293.06581 174.4
[M+CH3COO]- 307.08146 200.9
[M+Na-2H]- 269.04228 154.7
[M]+ 248.06706 154.6
[M]- 248.06816 154.6
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

patents stripe