CID 479682

Schembl13949794

Structural Information

Molecular Formula
C15H17N7O4S
SMILES
CN1C(=NN=N1)SC[C@H]2CC(=O)N2C(=O)N(C)CC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H17N7O4S/c1-19(8-10-3-5-11(6-4-10)22(25)26)15(24)21-12(7-13(21)23)9-27-14-16-17-18-20(14)2/h3-6,12H,7-9H2,1-2H3/t12-/m1/s1
InChIKey
ALNOVEJQPZGPMP-GFCCVEGCSA-N
Compound name
(2R)-N-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-N-[(4-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

391.10626 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.11354 186.1
[M+Na]+ 414.09548 189.1
[M-H]- 390.09898 190.6
[M+NH4]+ 409.14008 185.5
[M+K]+ 430.06942 185.3
[M+H-H2O]+ 374.10352 172.6
[M+HCOO]- 436.10446 198.8
[M+CH3COO]- 450.12011 218.8
[M+Na-2H]- 412.08093 186.5
[M]+ 391.10571 195.5
[M]- 391.10681 195.5
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