CID 3066912

Brn 5562830

Structural Information

Molecular Formula
C9H16ClN3O4
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C9H16ClN3O4/c1-3-6(2)7(8(14)15)11-9(16)13(12-17)5-4-10/h6-7H,3-5H2,1-2H3,(H,11,16)(H,14,15)/t6-,7-/m0/s1
InChIKey
PHIBXHJLLMCJFU-BQBZGAKWSA-N
Compound name
(2S,3S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.08295 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.09023 158.1
[M+Na]+ 288.07217 163.0
[M+NH4]+ 283.11677 162.1
[M+K]+ 304.04611 161.4
[M-H]- 264.07567 155.7
[M+Na-2H]- 286.05762 158.2
[M]+ 265.08240 157.5
[M]- 265.08350 157.5
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.