CID 40318

52322-29-9

Structural Information

Molecular Formula
C12H14ClN3O4
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C12H14ClN3O4/c13-6-7-16(15-20)12(19)14-10(11(17)18)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,17,18)
InChIKey
AMQOVKFPGUGUDM-UHFFFAOYSA-N
Compound name
2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

299.0673 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07458 165.2
[M+Na]+ 322.05652 169.5
[M-H]- 298.06002 169.7
[M+NH4]+ 317.10112 180.3
[M+K]+ 338.03046 168.3
[M+H-H2O]+ 282.06456 158.2
[M+HCOO]- 344.06550 186.5
[M+CH3COO]- 358.08115 209.5
[M+Na-2H]- 320.04197 168.1
[M]+ 299.06675 169.0
[M]- 299.06785 169.0
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.