CID 3069650

Pnb ser cnu

Structural Information

Molecular Formula
C14H15ClN4O8
SMILES
COC(=O)[C@H](COC(=O)C1=CC=C(C=C1)[N+](=O)[O-])NC(=O)N(CCCl)N=O
InChI
InChI=1S/C14H15ClN4O8/c1-26-13(21)11(16-14(22)18(17-23)7-6-15)8-27-12(20)9-2-4-10(5-3-9)19(24)25/h2-5,11H,6-8H2,1H3,(H,16,22)/t11-/m0/s1
InChIKey
ZJSXLCOPQQSOLE-NSHDSACASA-N
Compound name
[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methoxy-3-oxopropyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.05783 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.06511 183.7
[M+Na]+ 425.04705 186.1
[M-H]- 401.05055 189.3
[M+NH4]+ 420.09165 213.2
[M+K]+ 441.02099 183.5
[M+H-H2O]+ 385.05509 180.5
[M+HCOO]- 447.05603 209.3
[M+CH3COO]- 461.07168 222.2
[M+Na-2H]- 423.03250 186.7
[M]+ 402.05728 190.1
[M]- 402.05838 190.1
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.