CID 5288206

7-(1-methyl-1,2,3-triazol-4-yl)-6-formyl-2,7-dihydro-[1,4]thiazepine-3-carboxylic acid, brl42715, c6-(n1-methyl-1,2,3-triazolylmethylene)penem

Structural Information

Molecular Formula
C10H10N4O3S
SMILES
CN1C=C(N=N1)[C@@H]2C(=CNC(=CS2)C(=O)O)C=O
InChI
InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m0/s1
InChIKey
BCPHJDLBOJMWOD-VIFPVBQESA-N
Compound name
(7S)-6-formyl-7-(1-methyltriazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.04736 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.054636 156.9
[M+Na]+ 289.036578 164.4
[M-H]- 265.040084 158.1
[M+NH4]+ 284.081183 168.1
[M+K]+ 305.010518 164.8
[M+H-H2O]+ 249.044620 147.2
[M+HCOO]- 311.045561 168.3
[M+CH3COO]- 325.061211 190.5
[M+Na-2H]- 287.022026 155.6
[M]+ 266.04681142 154.5
[M]- 266.04790858 154.5
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

No patent data available for this compound.