CID 3069646

Ser cnu

Structural Information

Molecular Formula
C7H12ClN3O5
SMILES
COC(=O)[C@H](CO)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C7H12ClN3O5/c1-16-6(13)5(4-12)9-7(14)11(10-15)3-2-8/h5,12H,2-4H2,1H3,(H,9,14)/t5-/m0/s1
InChIKey
UMLGQTXHJBERAM-YFKPBYRVSA-N
Compound name
methyl (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.04655 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.05383 151.3
[M+Na]+ 276.03577 156.5
[M-H]- 252.03927 153.0
[M+NH4]+ 271.08037 168.6
[M+K]+ 292.00971 157.5
[M+H-H2O]+ 236.04381 145.7
[M+HCOO]- 298.04475 172.8
[M+CH3COO]- 312.06040 200.6
[M+Na-2H]- 274.02122 153.9
[M]+ 253.04600 156.7
[M]- 253.04710 156.7
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.